 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Trans_Neu_CuCl_2.com
 Output=ala_RS_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-4628.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      4631.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                31-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Sat Jul 31 16:43:48 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ------------------------------------
 Ala_RS_Trans_Neu_CuCl_2 from scratch
 ------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.96435  -1.56083   0.28898 
 C                    -3.0254   -0.15778  -0.31644 
 H                    -3.81065  -1.76737   0.93619 
 H                    -2.05251  -1.69712   0.86334 
 H                    -2.98355  -2.29345  -0.51054 
 C                    -2.98593   0.92206   0.75248 
 N                    -1.95474   0.06993  -1.29443 
 H                    -3.97005  -0.03264  -0.84078 
 H                    -1.54399  -0.81673  -1.56013 
 H                    -2.36914   0.44497  -2.1356 
 O                    -3.9159    0.86972   1.68958 
 H                    -4.53998   0.15133   1.57408 
 O                    -2.17143   1.80969   0.78356 
 H                     2.91149   0.15734   1.14915 
 O                     1.09166   0.60075  -1.2243 
 H                     4.87222   1.05354  -0.00082 
 C                     2.75809   0.98799   0.4512 
 C                     2.20495   0.38543  -0.83289 
 C                     4.07832   1.73516   0.28193 
 O                     3.00665  -0.42216  -1.50342 
 H                     4.36285   2.18273   1.228 
 H                     3.86571  -0.55201  -1.09814 
 N                     1.279     1.51001   0.85083 
 H                     3.98753   2.51384  -0.46525 
 Cu                   -0.39111   1.14255  -0.71589 
 Cl                   -0.67799   2.53265  -1.59083 
 H                     1.337     2.51512   1.01449 
 H                     2.08138   1.90684   1.12327 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          14           1           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          16           1          12          12          12          16
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1           1          14           1          63          35           1           1
 AtmWgt=   1.0078250   1.0078250  14.0030740   1.0078250  62.9295992  34.9688527   1.0078250   1.0078250
 NucSpn=           1           1           2           1           3           3           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.4037610   2.7928460   2.2233000   0.8218740   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   7.0000000   1.0000000  29.0000000  17.0000000   1.0000000   1.0000000
 Leave Link  101 at Sat Jul 31 16:43:49 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5293         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0852         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0846         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5199         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.4679         calculate D2E/DX2 analytically  !
 ! R7    R(2,8)                  1.0876         calculate D2E/DX2 analytically  !
 ! R8    R(6,11)                 1.3213         calculate D2E/DX2 analytically  !
 ! R9    R(6,13)                 1.2051         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0127         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0099         calculate D2E/DX2 analytically  !
 ! R12   R(7,25)                 1.9825         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9586         calculate D2E/DX2 analytically  !
 ! R14   R(14,17)                1.0957         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.1996         calculate D2E/DX2 analytically  !
 ! R16   R(15,25)                1.6585         calculate D2E/DX2 analytically  !
 ! R17   R(16,19)                1.0839         calculate D2E/DX2 analytically  !
 ! R18   R(17,18)                1.5225         calculate D2E/DX2 analytically  !
 ! R19   R(17,19)                1.5264         calculate D2E/DX2 analytically  !
 ! R20   R(17,23)                1.6186         calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.3208         calculate D2E/DX2 analytically  !
 ! R22   R(19,21)                1.0846         calculate D2E/DX2 analytically  !
 ! R23   R(19,24)                1.083          calculate D2E/DX2 analytically  !
 ! R24   R(20,22)                0.9587         calculate D2E/DX2 analytically  !
 ! R25   R(23,27)                1.02           calculate D2E/DX2 analytically  !
 ! R26   R(23,28)                0.9357         calculate D2E/DX2 analytically  !
 ! R27   R(25,26)                1.6674         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              112.3065         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.974          calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              109.0976         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.3851         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              107.2933         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.6563         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              111.8606         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.1457         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,8)              109.3342         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,7)              109.8409         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,8)              106.2513         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,8)              107.125          calculate D2E/DX2 analytically  !
 ! A13   A(2,6,11)             116.8957         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,13)             123.9853         calculate D2E/DX2 analytically  !
 ! A15   A(11,6,13)            119.1175         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.5629         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             108.2553         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,25)             117.6971         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.8457         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,25)             103.3196         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,25)            111.4556         calculate D2E/DX2 analytically  !
 ! A22   A(6,11,12)            113.7322         calculate D2E/DX2 analytically  !
 ! A23   A(18,15,25)           142.0314         calculate D2E/DX2 analytically  !
 ! A24   A(14,17,18)           106.7423         calculate D2E/DX2 analytically  !
 ! A25   A(14,17,19)           108.7006         calculate D2E/DX2 analytically  !
 ! A26   A(14,17,23)           102.4243         calculate D2E/DX2 analytically  !
 ! A27   A(18,17,19)           114.4842         calculate D2E/DX2 analytically  !
 ! A28   A(18,17,23)            90.2224         calculate D2E/DX2 analytically  !
 ! A29   A(19,17,23)           131.2908         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,17)           122.7751         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,20)           120.4922         calculate D2E/DX2 analytically  !
 ! A32   A(17,18,20)           116.7209         calculate D2E/DX2 analytically  !
 ! A33   A(16,19,17)           110.7701         calculate D2E/DX2 analytically  !
 ! A34   A(16,19,21)           107.1519         calculate D2E/DX2 analytically  !
 ! A35   A(16,19,24)           109.4865         calculate D2E/DX2 analytically  !
 ! A36   A(17,19,21)           109.4006         calculate D2E/DX2 analytically  !
 ! A37   A(17,19,24)           110.8518         calculate D2E/DX2 analytically  !
 ! A38   A(21,19,24)           109.0925         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,22)           114.3368         calculate D2E/DX2 analytically  !
 ! A40   A(17,23,27)           107.7856         calculate D2E/DX2 analytically  !
 ! A41   A(17,23,28)            54.9043         calculate D2E/DX2 analytically  !
 ! A42   A(27,23,28)            59.1098         calculate D2E/DX2 analytically  !
 ! A43   A(7,25,15)            116.0367         calculate D2E/DX2 analytically  !
 ! A44   A(7,25,26)             99.3369         calculate D2E/DX2 analytically  !
 ! A45   A(15,25,26)           105.3859         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             61.8359         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,7)           -174.2383         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,8)            -55.5719         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -59.6559         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,7)             64.2698         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,8)           -177.0638         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)           -179.3435         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,7)            -55.4177         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,8)             63.2487         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,11)           -56.4487         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,13)           124.0081         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,6,11)           178.3419         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,6,13)            -1.2013         calculate D2E/DX2 analytically  !
 ! D14   D(8,2,6,11)            62.795          calculate D2E/DX2 analytically  !
 ! D15   D(8,2,6,13)          -116.7482         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,7,9)             15.2994         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,7,10)           130.2823         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,25)          -102.2607         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,7,9)            140.3451         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,7,10)          -104.672          calculate D2E/DX2 analytically  !
 ! D21   D(6,2,7,25)            22.785          calculate D2E/DX2 analytically  !
 ! D22   D(8,2,7,9)           -104.6629         calculate D2E/DX2 analytically  !
 ! D23   D(8,2,7,10)            10.32           calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,25)           137.777          calculate D2E/DX2 analytically  !
 ! D25   D(2,6,11,12)           -1.5125         calculate D2E/DX2 analytically  !
 ! D26   D(13,6,11,12)         178.0539         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,25,15)          139.1363         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,25,26)         -108.5565         calculate D2E/DX2 analytically  !
 ! D29   D(9,7,25,15)           18.2785         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,25,26)          130.5857         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,25,15)         -94.9585         calculate D2E/DX2 analytically  !
 ! D32   D(10,7,25,26)          17.3486         calculate D2E/DX2 analytically  !
 ! D33   D(25,15,18,17)        -18.7657         calculate D2E/DX2 analytically  !
 ! D34   D(25,15,18,20)        159.9477         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,25,7)        -134.0082         calculate D2E/DX2 analytically  !
 ! D36   D(18,15,25,26)        117.2255         calculate D2E/DX2 analytically  !
 ! D37   D(14,17,18,15)        113.2546         calculate D2E/DX2 analytically  !
 ! D38   D(14,17,18,20)        -65.5041         calculate D2E/DX2 analytically  !
 ! D39   D(19,17,18,15)       -126.4214         calculate D2E/DX2 analytically  !
 ! D40   D(19,17,18,20)         54.8199         calculate D2E/DX2 analytically  !
 ! D41   D(23,17,18,15)         10.2021         calculate D2E/DX2 analytically  !
 ! D42   D(23,17,18,20)       -168.5566         calculate D2E/DX2 analytically  !
 ! D43   D(14,17,19,16)         53.5004         calculate D2E/DX2 analytically  !
 ! D44   D(14,17,19,21)        -64.4014         calculate D2E/DX2 analytically  !
 ! D45   D(14,17,19,24)        175.252          calculate D2E/DX2 analytically  !
 ! D46   D(18,17,19,16)        -65.7299         calculate D2E/DX2 analytically  !
 ! D47   D(18,17,19,21)        176.3683         calculate D2E/DX2 analytically  !
 ! D48   D(18,17,19,24)         56.0217         calculate D2E/DX2 analytically  !
 ! D49   D(23,17,19,16)       -179.6598         calculate D2E/DX2 analytically  !
 ! D50   D(23,17,19,21)         62.4384         calculate D2E/DX2 analytically  !
 ! D51   D(23,17,19,24)        -57.9082         calculate D2E/DX2 analytically  !
 ! D52   D(14,17,23,27)        127.8921         calculate D2E/DX2 analytically  !
 ! D53   D(14,17,23,28)        100.0683         calculate D2E/DX2 analytically  !
 ! D54   D(18,17,23,27)       -124.9004         calculate D2E/DX2 analytically  !
 ! D55   D(18,17,23,28)       -152.7242         calculate D2E/DX2 analytically  !
 ! D56   D(19,17,23,27)         -1.1901         calculate D2E/DX2 analytically  !
 ! D57   D(19,17,23,28)        -29.0139         calculate D2E/DX2 analytically  !
 ! D58   D(15,18,20,22)       -178.2452         calculate D2E/DX2 analytically  !
 ! D59   D(17,18,20,22)          0.5437         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    141 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 16:43:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.964350   -1.560830    0.288980
      2          6           0       -3.025400   -0.157780   -0.316440
      3          1           0       -3.810650   -1.767370    0.936190
      4          1           0       -2.052510   -1.697120    0.863340
      5          1           0       -2.983550   -2.293450   -0.510540
      6          6           0       -2.985930    0.922060    0.752480
      7          7           0       -1.954740    0.069930   -1.294430
      8          1           0       -3.970050   -0.032640   -0.840780
      9          1           0       -1.543990   -0.816730   -1.560130
     10          1           0       -2.369140    0.444970   -2.135600
     11          8           0       -3.915900    0.869720    1.689580
     12          1           0       -4.539980    0.151330    1.574080
     13          8           0       -2.171430    1.809690    0.783560
     14          1           0        2.911490    0.157340    1.149150
     15          8           0        1.091660    0.600750   -1.224300
     16          1           0        4.872220    1.053540   -0.000820
     17          6           0        2.758090    0.987990    0.451200
     18          6           0        2.204950    0.385430   -0.832890
     19          6           0        4.078320    1.735160    0.281930
     20          8           0        3.006650   -0.422160   -1.503420
     21          1           0        4.362850    2.182730    1.228000
     22          1           0        3.865710   -0.552010   -1.098140
     23          7           0        1.279000    1.510010    0.850830
     24          1           0        3.987530    2.513840   -0.465250
     25         29           0       -0.391110    1.142550   -0.715890
     26         17           0       -0.677990    2.532650   -1.590830
     27          1           0        1.337000    2.515120    1.014490
     28          1           0        2.081380    1.906840    1.123270
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529317   0.000000
     3  H    1.085248   2.185516   0.000000
     4  H    1.086240   2.169784   1.761050   0.000000
     5  H    1.084589   2.144881   1.747536   1.763517   0.000000
     6  C    2.525874   1.519935   2.819033   2.782744   3.454668
     7  N    2.487142   1.467865   3.434493   2.790698   2.694160
     8  H    2.150152   1.087638   2.488437   3.058019   2.488675
     9  H    2.447512   2.043418   3.503295   2.628096   2.314017
    10  H    3.202514   2.025667   4.050715   3.698979   3.243033
    11  O    2.962212   2.423399   2.744616   3.277737   3.964272
    12  H    2.658117   2.442042   2.149473   3.179532   3.570023
    13  O    3.497676   2.410436   3.937727   3.509733   4.378355
    14  H    6.182030   6.123228   6.995500   5.306789   6.596396
    15  O    4.838767   4.283662   5.857333   4.418626   5.049077
    16  H    8.266241   7.996206   9.177568   7.500986   8.554255
    17  C    6.266508   5.945655   7.139718   5.524631   6.682756
    18  C    5.636327   5.283783   6.629603   5.033903   5.848148
    19  C    7.775783   7.375914   8.656305   7.050224   8.168703
    20  O    6.337358   6.153409   7.364568   5.729064   6.353742
    21  H    8.281537   7.902501   9.082651   7.506201   8.776577
    22  H    7.042126   6.946501   8.033810   6.339086   7.091562
    23  N    5.267993   4.761502   6.054176   4.624370   5.872731
    24  H    8.093234   7.506057   9.005798   7.481940   8.468060
    25  Cu   3.865177   2.964777   4.784376   3.649376   4.309177
    26  Cl   5.051505   3.791150   5.889784   5.079686   5.456544
    27  H    5.970037   5.286426   6.696578   5.408751   6.641929
    28  H    6.179010   5.693384   6.946282   5.490459   6.779770
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.445265   0.000000
     8  H    2.102004   2.068283   0.000000
     9  H    3.232761   1.012659   2.649156   0.000000
    10  H    2.991496   1.009925   2.113666   1.613668   0.000000
    11  O    1.321265   3.659252   2.686989   4.362417   4.147877
    12  H    1.919407   3.862440   2.488014   4.442563   4.308189
    13  O    1.205099   2.718779   3.044289   3.575562   3.228474
    14  H    5.960009   5.446000   7.165997   5.304744   6.225541
    15  O    4.542867   3.093096   5.115582   3.011425   3.582160
    16  H    7.895269   7.017713   8.948243   6.862733   7.573964
    17  C    5.752294   5.108897   6.926671   5.080389   5.768439
    18  C    5.454045   4.197092   6.189141   4.003576   4.756353
    19  C    7.126442   6.454124   8.316361   6.443268   7.005625
    20  O    6.542708   4.990112   7.018914   4.568066   5.481850
    21  H    7.471277   7.123098   8.867070   7.187572   7.723555
    22  H    7.248631   5.856874   7.857170   5.435841   6.398722
    23  N    4.306389   4.139208   5.726591   4.381292   4.833425
    24  H    7.255741   6.478488   8.363532   6.548983   6.890395
    25  Cu   2.989618   1.982463   3.769016   2.425005   2.532745
    26  Cl   3.662197   2.789791   4.240395   3.459660   2.741381
    27  H    4.614565   4.705913   6.172349   5.101960   5.286214
    28  H    5.175414   5.050720   6.651231   5.268945   5.706525
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958593   0.000000
    13  O    2.178897   2.997517   0.000000
    14  H    6.885696   7.463579   5.357237   0.000000
    15  O    5.799888   6.304624   4.017561   3.023518   0.000000
    16  H    8.951106   9.585604   7.127413   2.443372   3.999319
    17  C    6.788941   7.431197   5.008575   1.095740   2.394628
    18  C    6.637936   7.165360   4.877923   2.116532   1.199575
    19  C    8.163211   8.857385   6.270292   2.145479   3.532103
    20  O    7.732134   8.170160   6.084730   2.716800   2.188936
    21  H    8.394924   9.138202   6.559992   2.492964   4.383734
    22  H    8.387261   8.848224   6.750221   2.542445   3.006680
    23  N    5.300987   6.019105   3.464073   2.140966   2.273327
    24  H    8.355275   9.080680   6.323618   3.052416   3.552764
    25  Cu   4.276081   4.841446   2.421356   3.918696   1.658504
    26  Cl   4.900050   5.531935   2.896681   5.102348   2.645419
    27  H    5.545813   6.359209   3.586090   2.838358   2.955873
    28  H    6.112585   6.864944   4.267462   1.936621   2.862953
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.162907   0.000000
    18  C    2.872811   1.522475   0.000000
    19  C    1.083896   1.526408   2.564003   0.000000
    20  O    2.813512   2.422983   1.320808   2.998330   0.000000
    21  H    1.744857   2.146177   3.483402   1.084585   4.010659
    22  H    2.189741   2.449260   1.925429   2.679728   0.958695
    23  N    3.720874   1.618616   2.226427   2.865403   3.501507
    24  H    1.769420   2.163243   2.800514   1.082988   3.264968
    25  Cu   5.312428   3.362060   2.706741   4.617644   3.822734
    26  Cl   5.959927   4.285150   3.673741   5.173558   4.723888
    27  H    3.957885   2.160768   2.949869   2.942757   4.213694
    28  H    3.127377   1.324349   2.481234   2.173729   3.630409
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.624483   0.000000
    23  N    3.178827   3.839463   0.000000
    24  H    1.765671   3.132862   3.174252   0.000000
    25  Cu   5.240307   4.597626   2.319247   4.595187   0.000000
    26  Cl   5.786045   5.513899   3.292006   4.799413   1.667393
    27  H    3.051530   4.501651   1.019997   3.035612   2.804376
    28  H    2.300476   3.763567   0.935688   2.554457   3.174879
                   26         27         28
    26  Cl   0.000000
    27  H    3.293658   0.000000
    28  H    3.920727   0.967440   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.984195    2.130089    0.404775
      2          6           0        2.818140    0.769636   -0.273755
      3          1           0        3.920085    2.207615    0.948707
      4          1           0        2.168964    2.321615    1.096608
      5          1           0        2.986179    2.906471   -0.352562
      6          6           0        2.790929   -0.366578    0.735442
      7          7           0        1.618519    0.715061   -1.117887
      8          1           0        3.673017    0.582645   -0.919647
      9          1           0        1.277747    1.654091   -1.283944
     10          1           0        1.884616    0.354217   -2.022837
     11          8           0        3.827669   -0.469160    1.548085
     12          1           0        4.507740    0.187822    1.390671
     13          8           0        1.894308   -1.166787    0.824882
     14          1           0       -2.896250    0.968013    1.917207
     15          8           0       -1.436539    0.493932   -0.687818
     16          1           0       -5.067753    0.351438    0.982073
     17          6           0       -2.919990    0.172308    1.164256
     18          6           0       -2.464069    0.796113   -0.147588
     19          6           0       -4.324533   -0.424156    1.126669
     20          8           0       -3.248217    1.722309   -0.668941
     21          1           0       -4.539475   -0.899881    2.077358
     22          1           0       -4.032553    1.912857   -0.151636
     23          7           0       -1.469183   -0.522099    1.345561
     24          1           0       -4.410343   -1.158748    0.335546
     25         29           0        0.028917   -0.227430   -0.400226
     26         17           0        0.054444   -1.580828   -1.373807
     27          1           0       -1.616166   -1.524458    1.464162
     28          1           0       -2.271106   -0.851707    1.697399
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9524742      0.3023569      0.2958969
 Leave Link  202 at Sat Jul 31 16:43:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1621.4896955383 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2151
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.56%
 GePol: Cavity surface area                          =    289.707 Ang**2
 GePol: Cavity volume                                =    296.646 Ang**3
 Leave Link  301 at Sat Jul 31 16:43:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.76D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.51D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 16:43:49 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 16:43:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.69066309817    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Sat Jul 31 16:43:52 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13880403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1226    535.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2145.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.22D-11 for   1855   1827.
 E= -2744.80430986832    
 DIIS: error= 6.82D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.80430986832     IErMin= 1 ErrMin= 6.82D-02
 ErrMax= 6.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D+01 BMatP= 2.07D+01
 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.912 Goal=   None    Shift=    0.000
 Gap=     0.178 Goal=   None    Shift=    0.000
 GapD=    0.178 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=7.51D-01 MaxDP=1.03D+02              OVMax= 8.40D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.05D-01    CP:  2.16D+00
 E= -2745.84491941460     Delta-E=       -1.040609546279 Rises=F Damp=T
 DIIS: error= 2.28D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.84491941460     IErMin= 2 ErrMin= 2.28D-02
 ErrMax= 2.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D+00 BMatP= 2.07D+01
 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01
 Coeff-Com: -0.443D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.342D+00 0.134D+01
 Gap=     0.421 Goal=   None    Shift=    0.000
 Gap=     0.119 Goal=   None    Shift=    0.000
 RMSDP=1.83D-01 MaxDP=2.46D+01 DE=-1.04D+00 OVMax= 9.70D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.99D-02    CP:  8.95D-01  4.09D-01
 E= -2746.80170637198     Delta-E=       -0.956786957381 Rises=F Damp=F
 DIIS: error= 2.93D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.80170637198     IErMin= 2 ErrMin= 2.28D-02
 ErrMax= 2.93D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D+00 BMatP= 2.62D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.145D+00 0.000D+00 0.855D+00
 Coeff:      0.145D+00 0.000D+00 0.855D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=5.08D-02 MaxDP=6.95D+00 DE=-9.57D-01 OVMax= 3.10D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.07D-02    CP:  7.90D-01  7.35D-02  1.15D-01
 E= -2746.77756203940     Delta-E=        0.024144332581 Rises=F Damp=F
 DIIS: error= 3.44D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -2746.80170637198     IErMin= 2 ErrMin= 2.28D-02
 ErrMax= 3.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D+00 BMatP= 2.62D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.514D+00 0.486D+00
 Coeff:      0.000D+00 0.000D+00 0.514D+00 0.486D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.316 Goal=   None    Shift=    0.000
 RMSDP=2.22D-02 MaxDP=2.53D+00 DE= 2.41D-02 OVMax= 1.09D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.84D-03    CP:  7.04D-01  1.60D-01  5.55D-01  5.95D-01
 E= -2747.13041599111     Delta-E=       -0.352853951702 Rises=F Damp=F
 DIIS: error= 2.59D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.13041599111     IErMin= 5 ErrMin= 2.59D-03
 ErrMax= 2.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-02 BMatP= 2.62D+00
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02
 Coeff-Com: -0.207D-01-0.170D-01 0.115D+00 0.190D+00 0.732D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.201D-01-0.166D-01 0.112D+00 0.185D+00 0.739D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.00D-03 MaxDP=3.18D-01 DE=-3.53D-01 OVMax= 2.53D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.85D-03    CP:  6.92D-01  1.49D-01  5.39D-01  6.41D-01  9.18D-01
 E= -2747.13647878495     Delta-E=       -0.006062793841 Rises=F Damp=F
 DIIS: error= 1.98D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.13647878495     IErMin= 6 ErrMin= 1.98D-03
 ErrMax= 1.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 3.72D-02
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02
 Coeff-Com: -0.264D-01 0.406D-01-0.772D-02 0.344D-02 0.306D+00 0.684D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.126D-01 0.987D+00
 Coeff:     -0.259D-01 0.398D-01-0.757D-02 0.337D-02 0.300D+00 0.690D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.24D-03 MaxDP=4.34D-01 DE=-6.06D-03 OVMax= 1.89D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.55D-03    CP:  6.97D-01  1.72D-01  5.74D-01  6.25D-01  1.04D+00
                    CP:  1.06D+00
 E= -2747.13959672986     Delta-E=       -0.003117944910 Rises=F Damp=F
 DIIS: error= 6.82D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.13959672986     IErMin= 7 ErrMin= 6.82D-04
 ErrMax= 6.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 1.82D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03
 Coeff-Com: -0.655D-02 0.176D-01-0.242D-01-0.311D-01-0.283D-02 0.295D+00
 Coeff-Com:  0.752D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.650D-02 0.174D-01-0.241D-01-0.309D-01-0.281D-02 0.293D+00
 Coeff:      0.754D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=1.42D-01 DE=-3.12D-03 OVMax= 1.32D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.29D-04    CP:  6.97D-01  1.78D-01  5.85D-01  6.20D-01  1.05D+00
                    CP:  1.26D+00  1.31D+00
 E= -2747.14051806224     Delta-E=       -0.000921332386 Rises=F Damp=F
 DIIS: error= 3.93D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.14051806224     IErMin= 8 ErrMin= 3.93D-04
 ErrMax= 3.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.46D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
 Coeff-Com:  0.452D-02-0.451D-02-0.822D-02-0.108D-01-0.912D-01-0.828D-01
 Coeff-Com:  0.156D+00 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.450D-02-0.449D-02-0.819D-02-0.108D-01-0.909D-01-0.825D-01
 Coeff:      0.155D+00 0.104D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=7.83D-04 MaxDP=1.07D-01 DE=-9.21D-04 OVMax= 1.63D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.41D-04    CP:  6.95D-01  1.81D-01  5.93D-01  6.10D-01  1.05D+00
                    CP:  1.37D+00  1.60D+00  1.76D+00
 E= -2747.14109947088     Delta-E=       -0.000581408642 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.14109947088     IErMin= 9 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 3.78D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com:  0.108D-02-0.163D-02 0.529D-02 0.590D-02-0.348D-01-0.112D+00
 Coeff-Com: -0.173D+00 0.357D+00 0.952D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.107D-02-0.163D-02 0.527D-02 0.588D-02-0.347D-01-0.112D+00
 Coeff:     -0.172D+00 0.356D+00 0.952D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.81D-04 MaxDP=8.33D-02 DE=-5.81D-04 OVMax= 1.50D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  6.94D-01  1.84D-01  6.01D-01  6.04D-01  1.04D+00
                    CP:  1.42D+00  1.82D+00  2.37D+00  1.71D+00
 E= -2747.14144066113     Delta-E=       -0.000341190243 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.14144066113     IErMin=10 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.91D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.119D-02 0.134D-02 0.501D-02 0.525D-02 0.197D-01-0.572D-02
 Coeff-Com: -0.848D-01-0.194D+00 0.242D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.118D-02 0.134D-02 0.500D-02 0.524D-02 0.197D-01-0.571D-02
 Coeff:     -0.846D-01-0.194D+00 0.241D+00 0.101D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.91D-04 MaxDP=4.29D-02 DE=-3.41D-04 OVMax= 1.41D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  6.93D-01  1.85D-01  6.05D-01  5.98D-01  1.03D+00
                    CP:  1.42D+00  1.90D+00  2.82D+00  2.48D+00  1.77D+00
 E= -2747.14169260310     Delta-E=       -0.000251941974 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.14169260310     IErMin=11 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 1.05D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
 Coeff-Com:  0.140D-03-0.493D-03-0.236D-02-0.187D-02 0.297D-01 0.805D-01
 Coeff-Com:  0.936D-01-0.239D+00-0.666D+00-0.228D-01 0.173D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.139D-03-0.492D-03-0.236D-02-0.186D-02 0.296D-01 0.803D-01
 Coeff:      0.934D-01-0.239D+00-0.665D+00-0.228D-01 0.173D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.14D-04 MaxDP=7.74D-02 DE=-2.52D-04 OVMax= 2.62D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.91D-04    CP:  6.93D-01  1.85D-01  6.10D-01  5.93D-01  1.01D+00
                    CP:  1.39D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.14208507724     Delta-E=       -0.000392474136 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.14208507724     IErMin=12 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 8.17D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com:  0.730D-03-0.126D-02-0.339D-02-0.134D-02-0.399D-02 0.396D-01
 Coeff-Com:  0.542D-01 0.532D-01-0.299D+00-0.701D+00 0.207D+00 0.166D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.729D-03-0.126D-02-0.338D-02-0.134D-02-0.398D-02 0.396D-01
 Coeff:      0.541D-01 0.531D-01-0.298D+00-0.700D+00 0.207D+00 0.165D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=7.12D-04 MaxDP=1.00D-01 DE=-3.92D-04 OVMax= 3.40D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.35D-04    CP:  6.92D-01  1.85D-01  6.13D-01  5.92D-01  9.98D-01
                    CP:  1.38D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00
 E= -2747.14247463991     Delta-E=       -0.000389562669 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.14247463991     IErMin=13 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 6.65D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.477D-03 0.680D-03 0.426D-03 0.175D-02-0.168D-01-0.110D-01
 Coeff-Com: -0.297D-01 0.173D+00 0.299D+00-0.374D+00-0.132D+01 0.962D+00
 Coeff-Com:  0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.476D-03 0.679D-03 0.426D-03 0.175D-02-0.168D-01-0.110D-01
 Coeff:     -0.297D-01 0.173D+00 0.298D+00-0.374D+00-0.132D+01 0.960D+00
 Coeff:      0.131D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.68D-04 MaxDP=8.20D-02 DE=-3.90D-04 OVMax= 3.91D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.15D-04    CP:  6.91D-01  1.84D-01  6.16D-01  5.89D-01  9.80D-01
                    CP:  1.35D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00
 E= -2747.14275548379     Delta-E=       -0.000280843886 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.14275548379     IErMin=14 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03 0.565D-04 0.146D-02 0.914D-03 0.110D-03-0.658D-03
 Coeff-Com: -0.953D-02 0.480D-01 0.985D-01-0.304D-01-0.440D+00 0.144D-01
 Coeff-Com:  0.580D+00 0.738D+00
 Coeff:     -0.228D-03 0.565D-04 0.146D-02 0.914D-03 0.110D-03-0.658D-03
 Coeff:     -0.953D-02 0.480D-01 0.985D-01-0.304D-01-0.440D+00 0.144D-01
 Coeff:      0.580D+00 0.738D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=1.73D-02 DE=-2.81D-04 OVMax= 9.01D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.42D-05    CP:  6.91D-01  1.83D-01  6.16D-01  5.89D-01  9.76D-01
                    CP:  1.33D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00  1.23D+00
 E= -2747.14279790365     Delta-E=       -0.000042419861 Rises=F Damp=F
 DIIS: error= 7.67D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.14279790365     IErMin=15 ErrMin= 7.67D-05
 ErrMax= 7.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04-0.288D-03-0.269D-05-0.102D-02 0.168D-01 0.237D-01
 Coeff-Com:  0.318D-01-0.127D+00-0.292D+00 0.199D+00 0.960D+00-0.674D+00
 Coeff-Com: -0.845D+00-0.282D+00 0.199D+01
 Coeff:      0.914D-04-0.288D-03-0.269D-05-0.102D-02 0.168D-01 0.237D-01
 Coeff:      0.318D-01-0.127D+00-0.292D+00 0.199D+00 0.960D+00-0.674D+00
 Coeff:     -0.845D+00-0.282D+00 0.199D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.79D-04 MaxDP=4.27D-02 DE=-4.24D-05 OVMax= 2.20D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  6.91D-01  1.82D-01  6.17D-01  5.89D-01  9.68D-01
                    CP:  1.29D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.75D+00  1.74D+00  2.74D+00
 E= -2747.14286832084     Delta-E=       -0.000070417191 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.14286832084     IErMin=16 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 9.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04 0.587D-04-0.229D-03-0.623D-04 0.453D-02 0.698D-02
 Coeff-Com:  0.341D-02-0.469D-01-0.820D-01 0.811D-01 0.298D+00-0.251D+00
 Coeff-Com: -0.311D+00-0.228D+00 0.733D+00 0.791D+00
 Coeff:     -0.430D-04 0.587D-04-0.229D-03-0.623D-04 0.453D-02 0.698D-02
 Coeff:      0.341D-02-0.469D-01-0.820D-01 0.811D-01 0.298D+00-0.251D+00
 Coeff:     -0.311D+00-0.228D+00 0.733D+00 0.791D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.68D-02 DE=-7.04D-05 OVMax= 9.42D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  6.91D-01  1.82D-01  6.17D-01  5.89D-01  9.67D-01
                    CP:  1.29D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  1.92D+00  2.77D+00
                    CP:  1.77D+00
 E= -2747.14288811270     Delta-E=       -0.000019791858 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.14288811270     IErMin=17 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 6.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-04 0.207D-03-0.636D-05 0.135D-03-0.276D-02-0.355D-02
 Coeff-Com: -0.354D-02 0.230D-01 0.624D-01-0.265D-01-0.213D+00 0.183D+00
 Coeff-Com:  0.260D+00 0.187D+00-0.117D+01-0.206D+00 0.191D+01
 Coeff:     -0.825D-04 0.207D-03-0.636D-05 0.135D-03-0.276D-02-0.355D-02
 Coeff:     -0.354D-02 0.230D-01 0.624D-01-0.265D-01-0.213D+00 0.183D+00
 Coeff:      0.260D+00 0.187D+00-0.117D+01-0.206D+00 0.191D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=2.39D-02 DE=-1.98D-05 OVMax= 1.16D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.93D-05    CP:  6.91D-01  1.82D-01  6.17D-01  5.91D-01  9.71D-01
                    CP:  1.28D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.14290999944     Delta-E=       -0.000021886737 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.14290999944     IErMin=18 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-04-0.134D-03 0.393D-03 0.442D-05-0.777D-03-0.354D-02
 Coeff-Com:  0.113D-02 0.210D-01 0.411D-01 0.459D-02-0.109D+00 0.569D-01
 Coeff-Com:  0.185D+00 0.378D+00-0.828D+00-0.111D+01 0.708D+00 0.165D+01
 Coeff:      0.941D-04-0.134D-03 0.393D-03 0.442D-05-0.777D-03-0.354D-02
 Coeff:      0.113D-02 0.210D-01 0.411D-01 0.459D-02-0.109D+00 0.569D-01
 Coeff:      0.185D+00 0.378D+00-0.828D+00-0.111D+01 0.708D+00 0.165D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=3.36D-02 DE=-2.19D-05 OVMax= 1.24D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.62D-05    CP:  6.91D-01  1.81D-01  6.17D-01  5.95D-01  9.77D-01
                    CP:  1.27D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00
 E= -2747.14292425368     Delta-E=       -0.000014254239 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.14292425368     IErMin=19 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04-0.631D-04 0.364D-03 0.367D-04 0.142D-02-0.697D-03
 Coeff-Com: -0.832D-04-0.809D-02-0.190D-01 0.428D-01 0.106D+00-0.171D+00
 Coeff-Com: -0.785D-01 0.210D+00 0.320D+00-0.561D+00-0.522D+00 0.522D+00
 Coeff-Com:  0.116D+01
 Coeff:      0.254D-04-0.631D-04 0.364D-03 0.367D-04 0.142D-02-0.697D-03
 Coeff:     -0.832D-04-0.809D-02-0.190D-01 0.428D-01 0.106D+00-0.171D+00
 Coeff:     -0.785D-01 0.210D+00 0.320D+00-0.561D+00-0.522D+00 0.522D+00
 Coeff:      0.116D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.87D-02 DE=-1.43D-05 OVMax= 5.50D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.34D-05    CP:  6.91D-01  1.82D-01  6.17D-01  5.97D-01  9.83D-01
                    CP:  1.27D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2747.14292676283     Delta-E=       -0.000002509150 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292676283     IErMin=20 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-04-0.674D-04 0.120D-03-0.945D-04 0.945D-03-0.848D-04
 Coeff-Com:  0.115D-04-0.840D-02-0.185D-01 0.199D-01 0.812D-01-0.756D-01
 Coeff-Com: -0.811D-01 0.118D-01 0.231D+00-0.307D-01-0.216D+00-0.986D-01
 Coeff-Com:  0.272D+00 0.913D+00
 Coeff:      0.425D-04-0.674D-04 0.120D-03-0.945D-04 0.945D-03-0.848D-04
 Coeff:      0.115D-04-0.840D-02-0.185D-01 0.199D-01 0.812D-01-0.756D-01
 Coeff:     -0.811D-01 0.118D-01 0.231D+00-0.307D-01-0.216D+00-0.986D-01
 Coeff:      0.272D+00 0.913D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=5.31D-03 DE=-2.51D-06 OVMax= 5.68D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.14292693692     Delta-E=       -0.000000174092 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292693692     IErMin=20 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-05-0.365D-04-0.169D-04-0.180D-03-0.133D-04-0.191D-03
 Coeff-Com:  0.935D-03 0.353D-02-0.475D-02-0.145D-01 0.242D-01 0.548D-02
 Coeff-Com: -0.355D-01-0.340D-01 0.106D+00 0.813D-01-0.118D+00-0.209D+00
 Coeff-Com:  0.101D+00 0.109D+01
 Coeff:      0.890D-05-0.365D-04-0.169D-04-0.180D-03-0.133D-04-0.191D-03
 Coeff:      0.935D-03 0.353D-02-0.475D-02-0.145D-01 0.242D-01 0.548D-02
 Coeff:     -0.355D-01-0.340D-01 0.106D+00 0.813D-01-0.118D+00-0.209D+00
 Coeff:      0.101D+00 0.109D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.06D-03 DE=-1.74D-07 OVMax= 2.69D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.00D+00
 E= -2747.14292699462     Delta-E=       -0.000000057703 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292699462     IErMin=20 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-04 0.126D-04-0.225D-03-0.898D-04 0.174D-04 0.176D-02
 Coeff-Com:  0.378D-02-0.363D-02-0.161D-01 0.170D-01 0.150D-01-0.590D-02
 Coeff-Com: -0.553D-01 0.192D-01 0.628D-01 0.788D-02-0.990D-01-0.172D+00
 Coeff-Com:  0.136D+00 0.109D+01
 Coeff:     -0.317D-04 0.126D-04-0.225D-03-0.898D-04 0.174D-04 0.176D-02
 Coeff:      0.378D-02-0.363D-02-0.161D-01 0.170D-01 0.150D-01-0.590D-02
 Coeff:     -0.553D-01 0.192D-01 0.628D-01 0.788D-02-0.990D-01-0.172D+00
 Coeff:      0.136D+00 0.109D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=7.52D-06 MaxDP=1.01D-03 DE=-5.77D-08 OVMax= 1.26D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.00D+00  1.52D+00
 E= -2747.14292702672     Delta-E=       -0.000000032099 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292702672     IErMin=20 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D-05 0.568D-04-0.380D-04 0.177D-03-0.345D-03-0.167D-02
 Coeff-Com:  0.288D-02 0.545D-02-0.137D-01 0.602D-03 0.239D-01 0.109D-01
 Coeff-Com: -0.649D-01-0.478D-01 0.815D-01 0.126D+00-0.107D+00-0.821D+00
 Coeff-Com:  0.269D+00 0.154D+01
 Coeff:      0.888D-05 0.568D-04-0.380D-04 0.177D-03-0.345D-03-0.167D-02
 Coeff:      0.288D-02 0.545D-02-0.137D-01 0.602D-03 0.239D-01 0.109D-01
 Coeff:     -0.649D-01-0.478D-01 0.815D-01 0.126D+00-0.107D+00-0.821D+00
 Coeff:      0.269D+00 0.154D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=9.85D-06 MaxDP=1.26D-03 DE=-3.21D-08 OVMax= 1.93D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  1.00D+00  2.13D+00  2.76D+00
 E= -2747.14292706288     Delta-E=       -0.000000036158 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292706288     IErMin=20 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 9.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.527D-05 0.540D-04 0.364D-03-0.143D-02-0.174D-02
 Coeff-Com:  0.215D-02-0.883D-03-0.985D-03 0.871D-04 0.164D-01-0.405D-02
 Coeff-Com: -0.389D-01 0.119D-01 0.622D-01 0.210D-01-0.201D+00-0.474D+00
 Coeff-Com:  0.326D+00 0.128D+01
 Coeff:     -0.155D-04 0.527D-05 0.540D-04 0.364D-03-0.143D-02-0.174D-02
 Coeff:      0.215D-02-0.883D-03-0.985D-03 0.871D-04 0.164D-01-0.405D-02
 Coeff:     -0.389D-01 0.119D-01 0.622D-01 0.210D-01-0.201D+00-0.474D+00
 Coeff:      0.326D+00 0.128D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=7.04D-06 MaxDP=9.63D-04 DE=-3.62D-08 OVMax= 1.53D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.36D-06    CP:  1.00D+00  2.48D+00  3.00D+00  1.80D+00
 E= -2747.14292707793     Delta-E=       -0.000000015047 Rises=F Damp=F
 DIIS: error= 7.55D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292707793     IErMin=20 ErrMin= 7.55D-07
 ErrMax= 7.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-05 0.640D-04 0.119D-03-0.650D-03-0.755D-03 0.196D-02
 Coeff-Com:  0.230D-02-0.351D-02-0.955D-02 0.616D-02 0.212D-01-0.623D-02
 Coeff-Com: -0.172D-01-0.123D-01 0.494D-01 0.275D+00-0.261D+00-0.561D+00
 Coeff-Com:  0.325D+00 0.119D+01
 Coeff:      0.836D-05 0.640D-04 0.119D-03-0.650D-03-0.755D-03 0.196D-02
 Coeff:      0.230D-02-0.351D-02-0.955D-02 0.616D-02 0.212D-01-0.623D-02
 Coeff:     -0.172D-01-0.123D-01 0.494D-01 0.275D+00-0.261D+00-0.561D+00
 Coeff:      0.325D+00 0.119D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=7.19D-04 DE=-1.50D-08 OVMax= 9.03D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00  2.63D+00  3.00D+00  2.21D+00  2.06D+00
 E= -2747.14292708202     Delta-E=       -0.000000004091 Rises=F Damp=F
 DIIS: error= 3.24D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708202     IErMin=20 ErrMin= 3.24D-07
 ErrMax= 3.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.117D-03 0.176D-03 0.632D-03 0.239D-03-0.130D-02
 Coeff-Com: -0.424D-03 0.878D-03-0.198D-03 0.359D-04 0.350D-02-0.375D-02
 Coeff-Com: -0.804D-02 0.967D-02 0.479D-01 0.483D-01-0.122D+00-0.195D+00
 Coeff-Com:  0.226D+00 0.994D+00
 Coeff:     -0.162D-04-0.117D-03 0.176D-03 0.632D-03 0.239D-03-0.130D-02
 Coeff:     -0.424D-03 0.878D-03-0.198D-03 0.359D-04 0.350D-02-0.375D-02
 Coeff:     -0.804D-02 0.967D-02 0.479D-01 0.483D-01-0.122D+00-0.195D+00
 Coeff:      0.226D+00 0.994D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=2.23D-04 DE=-4.09D-09 OVMax= 6.18D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  1.00D+00  2.67D+00  3.00D+00  2.50D+00  2.30D+00
                    CP:  1.19D+00
 E= -2747.14292708261     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708261     IErMin=20 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 4.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-04 0.869D-04 0.251D-03-0.278D-04-0.263D-03 0.429D-03
 Coeff-Com:  0.151D-02-0.310D-02-0.360D-02 0.545D-02 0.175D-02-0.285D-02
 Coeff-Com: -0.417D-02-0.298D-01 0.463D-01 0.574D-01-0.672D-01-0.134D+00
 Coeff-Com: -0.272D-01 0.116D+01
 Coeff:     -0.606D-04 0.869D-04 0.251D-03-0.278D-04-0.263D-03 0.429D-03
 Coeff:      0.151D-02-0.310D-02-0.360D-02 0.545D-02 0.175D-02-0.285D-02
 Coeff:     -0.417D-02-0.298D-01 0.463D-01 0.574D-01-0.672D-01-0.134D+00
 Coeff:     -0.272D-01 0.116D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=6.13D-07 MaxDP=9.36D-05 DE=-5.98D-10 OVMax= 1.11D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.00D+00  2.70D+00  3.00D+00  2.53D+00  2.39D+00
                    CP:  1.38D+00  1.18D+00
 E= -2747.14292708268     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708268     IErMin=20 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 7.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-05-0.166D-03-0.253D-03 0.328D-03 0.430D-03 0.581D-03
 Coeff-Com: -0.362D-03-0.121D-02 0.194D-03 0.437D-04 0.235D-02 0.675D-03
 Coeff-Com: -0.289D-01-0.874D-02 0.633D-01 0.510D-01-0.123D+00-0.366D+00
 Coeff-Com:  0.364D+00 0.105D+01
 Coeff:     -0.696D-05-0.166D-03-0.253D-03 0.328D-03 0.430D-03 0.581D-03
 Coeff:     -0.362D-03-0.121D-02 0.194D-03 0.437D-04 0.235D-02 0.675D-03
 Coeff:     -0.289D-01-0.874D-02 0.633D-01 0.510D-01-0.123D+00-0.366D+00
 Coeff:      0.364D+00 0.105D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=4.10D-07 MaxDP=6.53D-05 DE=-7.00D-11 OVMax= 8.52D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  2.72D+00  3.00D+00  2.61D+00  2.40D+00
                    CP:  1.38D+00  1.40D+00  1.94D+00
 E= -2747.14292708278     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708278     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 5.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.637D-04 0.298D-03-0.564D-03-0.175D-02 0.213D-02
 Coeff-Com:  0.413D-02-0.368D-02-0.233D-02 0.147D-02 0.366D-02 0.306D-01
 Coeff-Com: -0.348D-01-0.572D-01 0.491D-01 0.120D+00 0.100D-01-0.100D+01
 Coeff-Com:  0.817D-01 0.180D+01
 Coeff:     -0.103D-03 0.637D-04 0.298D-03-0.564D-03-0.175D-02 0.213D-02
 Coeff:      0.413D-02-0.368D-02-0.233D-02 0.147D-02 0.366D-02 0.306D-01
 Coeff:     -0.348D-01-0.572D-01 0.491D-01 0.120D+00 0.100D-01-0.100D+01
 Coeff:      0.817D-01 0.180D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=5.73D-07 MaxDP=9.50D-05 DE=-9.82D-11 OVMax= 1.40D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  2.75D+00  3.00D+00  2.67D+00  2.46D+00
                    CP:  1.51D+00  1.59D+00  3.00D+00  1.95D+00
 E= -2747.14292708294     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 6.14D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708294     IErMin=20 ErrMin= 6.14D-08
 ErrMax= 6.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-12 BMatP= 2.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.206D-04-0.426D-03-0.101D-02 0.167D-02 0.239D-02
 Coeff-Com: -0.278D-02-0.119D-02 0.119D-02 0.275D-02 0.243D-01-0.185D-01
 Coeff-Com: -0.504D-01 0.111D-01 0.104D+00 0.140D+00-0.603D+00-0.355D+00
 Coeff-Com:  0.773D+00 0.973D+00
 Coeff:      0.103D-03-0.206D-04-0.426D-03-0.101D-02 0.167D-02 0.239D-02
 Coeff:     -0.278D-02-0.119D-02 0.119D-02 0.275D-02 0.243D-01-0.185D-01
 Coeff:     -0.504D-01 0.111D-01 0.104D+00 0.140D+00-0.603D+00-0.355D+00
 Coeff:      0.773D+00 0.973D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=4.68D-05 DE=-1.59D-10 OVMax= 7.08D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  7.71D-08    CP:  1.00D+00  2.76D+00  3.00D+00  2.71D+00  2.49D+00
                    CP:  1.57D+00  1.66D+00  3.00D+00  2.52D+00  1.95D+00
 E= -2747.14292708290     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.14292708294     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 7.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-04 0.102D-03 0.262D-03-0.381D-03-0.590D-03 0.401D-03
 Coeff-Com:  0.474D-03-0.573D-04-0.115D-03-0.154D-02 0.414D-02 0.277D-02
 Coeff-Com: -0.113D-01-0.666D-02 0.351D-01 0.102D+00-0.129D+00-0.304D+00
 Coeff-Com:  0.360D+00 0.948D+00
 Coeff:     -0.510D-04 0.102D-03 0.262D-03-0.381D-03-0.590D-03 0.401D-03
 Coeff:      0.474D-03-0.573D-04-0.115D-03-0.154D-02 0.414D-02 0.277D-02
 Coeff:     -0.113D-01-0.666D-02 0.351D-01 0.102D+00-0.129D+00-0.304D+00
 Coeff:      0.360D+00 0.948D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.28D-05 DE= 4.09D-11 OVMax= 2.56D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  2.76D+00  3.00D+00  2.74D+00  2.50D+00
                    CP:  1.59D+00  1.72D+00  3.00D+00  2.76D+00  2.31D+00
                    CP:  1.21D+00
 E= -2747.14292708295     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708295     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-13 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03 0.390D-03-0.844D-03-0.950D-03 0.135D-02 0.579D-03
 Coeff-Com: -0.811D-03-0.127D-02-0.783D-02 0.939D-02 0.161D-01-0.115D-01
 Coeff-Com: -0.333D-01-0.200D-01 0.230D+00 0.515D-01-0.348D+00-0.193D+00
 Coeff-Com:  0.304D+00 0.100D+01
 Coeff:      0.162D-03 0.390D-03-0.844D-03-0.950D-03 0.135D-02 0.579D-03
 Coeff:     -0.811D-03-0.127D-02-0.783D-02 0.939D-02 0.161D-01-0.115D-01
 Coeff:     -0.333D-01-0.200D-01 0.230D+00 0.515D-01-0.348D+00-0.193D+00
 Coeff:      0.304D+00 0.100D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=5.68D-06 DE=-4.55D-11 OVMax= 1.42D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  9.87D-09    CP:  1.00D+00  2.77D+00  3.00D+00  2.74D+00  2.51D+00
                    CP:  1.60D+00  1.70D+00  3.00D+00  2.83D+00  2.50D+00
                    CP:  1.28D+00  1.31D+00
 E= -2747.14292708284     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 9.85D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.14292708295     IErMin=20 ErrMin= 9.85D-09
 ErrMax= 9.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 6.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-04-0.725D-04-0.194D-03 0.257D-03 0.122D-04-0.173D-03
 Coeff-Com: -0.547D-04-0.203D-02 0.109D-02 0.320D-02 0.774D-03-0.510D-02
 Coeff-Com: -0.180D-01 0.402D-01 0.259D-01-0.550D-02-0.117D+00-0.150D+00
 Coeff-Com:  0.220D+00 0.101D+01
 Coeff:      0.833D-04-0.725D-04-0.194D-03 0.257D-03 0.122D-04-0.173D-03
 Coeff:     -0.547D-04-0.203D-02 0.109D-02 0.320D-02 0.774D-03-0.510D-02
 Coeff:     -0.180D-01 0.402D-01 0.259D-01-0.550D-02-0.117D+00-0.150D+00
 Coeff:      0.220D+00 0.101D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.87D-06 DE= 1.05D-10 OVMax= 4.06D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  4.85D-09    CP:  1.00D+00  2.77D+00  3.00D+00  2.74D+00  2.51D+00
                    CP:  1.59D+00  1.72D+00  3.00D+00  2.86D+00  2.54D+00
                    CP:  1.32D+00  1.46D+00  1.18D+00
 E= -2747.14292708299     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 2.79D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.14292708299     IErMin=20 ErrMin= 2.79D-09
 ErrMax= 2.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-14 BMatP= 4.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-05 0.259D-06-0.247D-04 0.127D-04 0.404D-04 0.102D-03
 Coeff-Com:  0.437D-03-0.454D-03-0.919D-03 0.773D-03 0.147D-02-0.204D-02
 Coeff-Com: -0.704D-02-0.359D-02 0.217D-01 0.127D-01-0.311D-01-0.126D+00
 Coeff-Com: -0.499D-01 0.118D+01
 Coeff:     -0.352D-05 0.259D-06-0.247D-04 0.127D-04 0.404D-04 0.102D-03
 Coeff:      0.437D-03-0.454D-03-0.919D-03 0.773D-03 0.147D-02-0.204D-02
 Coeff:     -0.704D-02-0.359D-02 0.217D-01 0.127D-01-0.311D-01-0.126D+00
 Coeff:     -0.499D-01 0.118D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=9.14D-09 MaxDP=9.74D-07 DE=-1.47D-10 OVMax= 5.16D-07

 Error on total polarization charges =  0.01351
 SCF Done:  E(UBHandHLYP) =  -2747.14292708     A.U. after   34 cycles
            NFock= 34  Conv=0.91D-08     -V/T= 2.0022
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7551 S= 0.5025
 <L.S>= 0.000000000000E+00
 KE= 2.741235885902D+03 PE=-9.752449431868D+03 EE= 2.642580923346D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7551,   after     0.7500
 Leave Link  502 at Sat Jul 31 16:48:50 2021, MaxMem=  4294967296 cpu:      4739.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16412907D+03


 **** Warning!!: The largest beta MO coefficient is  0.16028825D+03

 Leave Link  801 at Sat Jul 31 16:48:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 16:48:51 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 16:48:51 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     224
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 16:53:08 2021, MaxMem=  4294967296 cpu:      4105.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 5.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-01 1.13D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.43D-03 7.93D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-05 5.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-07 4.80D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-09 4.14D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-11 4.70D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-13 2.99D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-15 2.98D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 17:10:25 2021, MaxMem=  4294967296 cpu:     16543.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38305-102.75651 -39.78919 -34.85686 -34.83920
 Alpha  occ. eigenvalues --  -34.82025 -19.80244 -19.78171 -19.76351 -19.72845
 Alpha  occ. eigenvalues --  -14.86534 -14.82533 -10.80707 -10.77185 -10.71263
 Alpha  occ. eigenvalues --  -10.67624 -10.63284 -10.61301  -9.84692  -7.50065
 Alpha  occ. eigenvalues --   -7.49207  -7.49162  -4.78353  -3.25031  -3.20628
 Alpha  occ. eigenvalues --   -3.16433  -1.32905  -1.29358  -1.24769  -1.20169
 Alpha  occ. eigenvalues --   -1.12860  -1.08138  -0.94634  -0.92313  -0.89985
 Alpha  occ. eigenvalues --   -0.82381  -0.79242  -0.77952  -0.74505  -0.70583
 Alpha  occ. eigenvalues --   -0.66323  -0.64589  -0.63506  -0.62747  -0.60543
 Alpha  occ. eigenvalues --   -0.59968  -0.58430  -0.57825  -0.57570  -0.56515
 Alpha  occ. eigenvalues --   -0.55729  -0.54889  -0.53337  -0.52652  -0.52038
 Alpha  occ. eigenvalues --   -0.50198  -0.50097  -0.49137  -0.48074  -0.47274
 Alpha  occ. eigenvalues --   -0.46132  -0.45744  -0.44734  -0.42435  -0.41796
 Alpha  occ. eigenvalues --   -0.41469  -0.39119  -0.35284  -0.34402  -0.33407
 Alpha  occ. eigenvalues --   -0.32419
 Alpha virt. eigenvalues --   -0.01329   0.00018   0.01021   0.01888   0.02350
 Alpha virt. eigenvalues --    0.02834   0.03023   0.03781   0.03953   0.04557
 Alpha virt. eigenvalues --    0.05447   0.05714   0.05916   0.06415   0.07150
 Alpha virt. eigenvalues --    0.07347   0.08096   0.08643   0.09170   0.09301
 Alpha virt. eigenvalues --    0.09898   0.10369   0.10536   0.11694   0.11894
 Alpha virt. eigenvalues --    0.12193   0.12291   0.12727   0.13165   0.13949
 Alpha virt. eigenvalues --    0.14175   0.14385   0.14782   0.15394   0.15522
 Alpha virt. eigenvalues --    0.15817   0.16394   0.16569   0.16954   0.17169
 Alpha virt. eigenvalues --    0.17695   0.18048   0.18329   0.18974   0.19323
 Alpha virt. eigenvalues --    0.20189   0.20372   0.20519   0.21094   0.21956
 Alpha virt. eigenvalues --    0.22439   0.23129   0.23207   0.24388   0.24847
 Alpha virt. eigenvalues --    0.25267   0.25705   0.25941   0.26381   0.27527
 Alpha virt. eigenvalues --    0.27867   0.28048   0.29079   0.29131   0.29370
 Alpha virt. eigenvalues --    0.30085   0.30502   0.31245   0.31680   0.31985
 Alpha virt. eigenvalues --    0.32450   0.32843   0.33171   0.33755   0.34696
 Alpha virt. eigenvalues --    0.34866   0.35555   0.36199   0.36887   0.37717
 Alpha virt. eigenvalues --    0.38524   0.39079   0.40192   0.40640   0.41057
 Alpha virt. eigenvalues --    0.41639   0.42749   0.43206   0.43840   0.44323
 Alpha virt. eigenvalues --    0.44635   0.45017   0.45460   0.46410   0.47344
 Alpha virt. eigenvalues --    0.47634   0.49947   0.50517   0.51554   0.53395
 Alpha virt. eigenvalues --    0.54632   0.55651   0.58088   0.59793   0.61690
 Alpha virt. eigenvalues --    0.62896   0.65576   0.71714   0.72330   0.74118
 Alpha virt. eigenvalues --    0.74371   0.75728   0.77376   0.79581   0.80509
 Alpha virt. eigenvalues --    0.81370   0.81816   0.83355   0.84086   0.84407
 Alpha virt. eigenvalues --    0.85014   0.87604   0.89055   0.89799   0.91717
 Alpha virt. eigenvalues --    0.92555   0.94783   0.95733   0.97223   0.98301
 Alpha virt. eigenvalues --    1.01799   1.04080   1.05051   1.05609   1.06252
 Alpha virt. eigenvalues --    1.07354   1.08139   1.08734   1.09892   1.11090
 Alpha virt. eigenvalues --    1.11558   1.12385   1.14494   1.15582   1.16123
 Alpha virt. eigenvalues --    1.16569   1.18254   1.19742   1.20414   1.21854
 Alpha virt. eigenvalues --    1.22911   1.23446   1.24536   1.25776   1.26717
 Alpha virt. eigenvalues --    1.28657   1.30557   1.32136   1.33142   1.34078
 Alpha virt. eigenvalues --    1.36469   1.37333   1.39780   1.40582   1.41343
 Alpha virt. eigenvalues --    1.43994   1.45584   1.46366   1.47316   1.48682
 Alpha virt. eigenvalues --    1.51146   1.51481   1.52674   1.55662   1.57005
 Alpha virt. eigenvalues --    1.58172   1.59535   1.61034   1.63539   1.63940
 Alpha virt. eigenvalues --    1.65788   1.67698   1.69790   1.71348   1.71926
 Alpha virt. eigenvalues --    1.75919   1.77815   1.79288   1.82242   1.84384
 Alpha virt. eigenvalues --    1.84962   1.85980   1.88540   1.90619   1.92054
 Alpha virt. eigenvalues --    1.93155   1.95396   1.96258   1.96857   1.97981
 Alpha virt. eigenvalues --    1.99728   2.01199   2.03674   2.04652   2.06149
 Alpha virt. eigenvalues --    2.07567   2.08627   2.09435   2.12360   2.13268
 Alpha virt. eigenvalues --    2.15505   2.15744   2.20012   2.22355   2.23017
 Alpha virt. eigenvalues --    2.25084   2.25380   2.26340   2.27553   2.29113
 Alpha virt. eigenvalues --    2.33459   2.35478   2.38586   2.39612   2.41997
 Alpha virt. eigenvalues --    2.43546   2.44270   2.45437   2.47031   2.48225
 Alpha virt. eigenvalues --    2.49131   2.50830   2.51831   2.52112   2.53146
 Alpha virt. eigenvalues --    2.54995   2.55665   2.58043   2.59691   2.62254
 Alpha virt. eigenvalues --    2.64152   2.64974   2.65797   2.66816   2.68333
 Alpha virt. eigenvalues --    2.69056   2.69164   2.69860   2.71393   2.72683
 Alpha virt. eigenvalues --    2.73605   2.75122   2.77366   2.79068   2.81103
 Alpha virt. eigenvalues --    2.82141   2.83803   2.85265   2.86392   2.87769
 Alpha virt. eigenvalues --    2.88507   2.90862   2.94161   2.96133   2.98875
 Alpha virt. eigenvalues --    3.00621   3.00889   3.02155   3.04595   3.06872
 Alpha virt. eigenvalues --    3.07615   3.12812   3.13790   3.17479   3.19623
 Alpha virt. eigenvalues --    3.24720   3.25228   3.36457   3.38523   3.40560
 Alpha virt. eigenvalues --    3.43631   3.46972   3.49998   3.52561   3.53328
 Alpha virt. eigenvalues --    3.56336   3.58573   3.61141   3.63624   3.65532
 Alpha virt. eigenvalues --    3.66801   3.68485   3.71852   3.74811   3.84125
 Alpha virt. eigenvalues --    3.97183   4.09619   4.28423   4.47995   4.50686
 Alpha virt. eigenvalues --    4.51746   4.57699   4.65065   4.67049   4.68055
 Alpha virt. eigenvalues --    4.71989   4.74857   4.85347   4.89263   4.92616
 Alpha virt. eigenvalues --    5.06608  42.70080
  Beta  occ. eigenvalues -- -325.38235-102.75459 -39.76629 -34.82532 -34.81580
  Beta  occ. eigenvalues --  -34.81321 -19.80226 -19.78168 -19.76164 -19.72801
  Beta  occ. eigenvalues --  -14.86430 -14.82528 -10.80679 -10.77184 -10.71264
  Beta  occ. eigenvalues --  -10.67627 -10.63284 -10.61299  -9.84509  -7.49430
  Beta  occ. eigenvalues --   -7.49086  -7.49054  -4.73177  -3.15769  -3.14726
  Beta  occ. eigenvalues --   -3.14263  -1.32673  -1.29329  -1.24538  -1.20104
  Beta  occ. eigenvalues --   -1.12840  -1.07956  -0.92902  -0.92210  -0.89879
  Beta  occ. eigenvalues --   -0.82028  -0.79220  -0.77566  -0.74457  -0.69532
  Beta  occ. eigenvalues --   -0.65776  -0.64442  -0.63200  -0.62156  -0.59894
  Beta  occ. eigenvalues --   -0.58166  -0.57590  -0.57140  -0.55785  -0.55226
  Beta  occ. eigenvalues --   -0.54047  -0.52639  -0.52067  -0.51481  -0.49952
  Beta  occ. eigenvalues --   -0.49804  -0.48924  -0.48125  -0.47552  -0.46174
  Beta  occ. eigenvalues --   -0.45761  -0.45411  -0.44575  -0.42336  -0.40386
  Beta  occ. eigenvalues --   -0.40248  -0.38443  -0.34330  -0.33077  -0.32232
  Beta virt. eigenvalues --   -0.05868  -0.00910   0.00128   0.01120   0.01922
  Beta virt. eigenvalues --    0.02379   0.02853   0.03037   0.03801   0.03976
  Beta virt. eigenvalues --    0.04584   0.05469   0.05756   0.05938   0.06427
  Beta virt. eigenvalues --    0.07171   0.07397   0.08138   0.08670   0.09276
  Beta virt. eigenvalues --    0.09416   0.09915   0.10411   0.10693   0.11721
  Beta virt. eigenvalues --    0.11933   0.12201   0.12309   0.12745   0.13224
  Beta virt. eigenvalues --    0.13991   0.14189   0.14485   0.14860   0.15441
  Beta virt. eigenvalues --    0.15532   0.15851   0.16417   0.16574   0.16968
  Beta virt. eigenvalues --    0.17195   0.17714   0.18086   0.18368   0.19017
  Beta virt. eigenvalues --    0.19342   0.20214   0.20417   0.20545   0.21133
  Beta virt. eigenvalues --    0.21974   0.22526   0.23182   0.23341   0.24437
  Beta virt. eigenvalues --    0.24907   0.25298   0.25721   0.26137   0.26417
  Beta virt. eigenvalues --    0.27593   0.27936   0.28078   0.29182   0.29285
  Beta virt. eigenvalues --    0.29431   0.30126   0.30529   0.31297   0.31761
  Beta virt. eigenvalues --    0.32007   0.32534   0.32895   0.33207   0.33807
  Beta virt. eigenvalues --    0.34737   0.34918   0.35618   0.36321   0.36953
  Beta virt. eigenvalues --    0.37845   0.38569   0.39177   0.40567   0.40695
  Beta virt. eigenvalues --    0.41131   0.41733   0.42915   0.43340   0.43889
  Beta virt. eigenvalues --    0.44447   0.44846   0.45177   0.45581   0.46531
  Beta virt. eigenvalues --    0.47409   0.47768   0.50391   0.50652   0.51668
  Beta virt. eigenvalues --    0.53897   0.54921   0.55871   0.58217   0.60618
  Beta virt. eigenvalues --    0.62061   0.63834   0.65874   0.72057   0.72378
  Beta virt. eigenvalues --    0.74152   0.74463   0.75807   0.77521   0.79714
  Beta virt. eigenvalues --    0.80551   0.81454   0.81857   0.83403   0.84127
  Beta virt. eigenvalues --    0.84542   0.85122   0.87632   0.89170   0.89916
  Beta virt. eigenvalues --    0.91958   0.92644   0.95065   0.96108   0.97308
  Beta virt. eigenvalues --    0.98457   1.01926   1.04201   1.05133   1.05655
  Beta virt. eigenvalues --    1.06312   1.07415   1.08202   1.08851   1.09923
  Beta virt. eigenvalues --    1.11158   1.11660   1.12466   1.14563   1.15673
  Beta virt. eigenvalues --    1.16292   1.16793   1.18515   1.19950   1.20536
  Beta virt. eigenvalues --    1.22108   1.22965   1.23507   1.24603   1.25906
  Beta virt. eigenvalues --    1.26824   1.28814   1.30610   1.32166   1.33214
  Beta virt. eigenvalues --    1.34135   1.36528   1.37694   1.39907   1.41246
  Beta virt. eigenvalues --    1.41509   1.44167   1.45645   1.46401   1.47422
  Beta virt. eigenvalues --    1.48737   1.51213   1.51573   1.52776   1.55751
  Beta virt. eigenvalues --    1.57067   1.58267   1.59628   1.61120   1.63593
  Beta virt. eigenvalues --    1.63990   1.65939   1.67765   1.69922   1.71387
  Beta virt. eigenvalues --    1.72031   1.75973   1.77877   1.79494   1.82439
  Beta virt. eigenvalues --    1.84477   1.85123   1.86183   1.88632   1.90816
  Beta virt. eigenvalues --    1.92105   1.93257   1.95517   1.96321   1.96955
  Beta virt. eigenvalues --    1.98067   1.99859   2.01396   2.03799   2.04739
  Beta virt. eigenvalues --    2.06232   2.07718   2.08782   2.09499   2.12481
  Beta virt. eigenvalues --    2.13280   2.15541   2.15868   2.20137   2.22373
  Beta virt. eigenvalues --    2.23024   2.25423   2.25498   2.26371   2.27747
  Beta virt. eigenvalues --    2.29193   2.33726   2.35723   2.38734   2.39852
  Beta virt. eigenvalues --    2.42371   2.43783   2.44378   2.45592   2.47245
  Beta virt. eigenvalues --    2.48425   2.49300   2.51191   2.51933   2.52779
  Beta virt. eigenvalues --    2.53596   2.55710   2.55819   2.58475   2.60470
  Beta virt. eigenvalues --    2.62490   2.64633   2.65147   2.66065   2.67115
  Beta virt. eigenvalues --    2.68606   2.69152   2.69505   2.69946   2.72424
  Beta virt. eigenvalues --    2.72747   2.73800   2.75633   2.77828   2.79320
  Beta virt. eigenvalues --    2.81364   2.82197   2.83888   2.85331   2.86428
  Beta virt. eigenvalues --    2.87990   2.88591   2.91690   2.94308   2.96348
  Beta virt. eigenvalues --    2.99067   3.00688   3.01015   3.02431   3.04771
  Beta virt. eigenvalues --    3.06894   3.07660   3.13719   3.14144   3.17531
  Beta virt. eigenvalues --    3.19815   3.25016   3.26400   3.36485   3.38525
  Beta virt. eigenvalues --    3.40564   3.43900   3.46983   3.50026   3.52593
  Beta virt. eigenvalues --    3.53504   3.56341   3.58575   3.61143   3.63644
  Beta virt. eigenvalues --    3.65559   3.66852   3.68599   3.72508   3.75014
  Beta virt. eigenvalues --    3.84388   3.98912   4.10062   4.29702   4.48082
  Beta virt. eigenvalues --    4.50779   4.51771   4.57729   4.65251   4.67089
  Beta virt. eigenvalues --    4.68116   4.72020   4.75228   4.85413   4.89321
  Beta virt. eigenvalues --    4.92649   5.06745  42.71497
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.677570  -0.579155   0.425277   0.349134   0.470655   0.158733
     2  C   -0.579155   7.397013  -0.078800   0.027812  -0.122009  -0.693824
     3  H    0.425277  -0.078800   0.542268  -0.035604  -0.017736   0.022404
     4  H    0.349134   0.027812  -0.035604   0.545978  -0.049260  -0.033443
     5  H    0.470655  -0.122009  -0.017736  -0.049260   0.523555   0.006045
     6  C    0.158733  -0.693824   0.022404  -0.033443   0.006045   5.413599
     7  N    0.140474  -0.347667   0.009065  -0.015741   0.008951   0.161377
     8  H   -0.070262   0.579281  -0.007732   0.016526  -0.018658  -0.139795
     9  H    0.019927  -0.093930   0.001773   0.002797  -0.001361   0.015431
    10  H   -0.009619  -0.038264  -0.002317   0.001567   0.001081   0.007647
    11  O    0.001055  -0.090117   0.002320  -0.002687   0.000842   0.252198
    12  H    0.004698   0.019952   0.003402  -0.002934   0.005040  -0.051759
    13  O    0.006000  -0.116111  -0.000250   0.003975  -0.000363   0.417077
    14  H    0.001653  -0.005441   0.000034  -0.000570   0.000166   0.001075
    15  O   -0.012159   0.066874   0.000702   0.002056  -0.001657  -0.020726
    16  H   -0.000068   0.000106  -0.000002   0.000004  -0.000003   0.000011
    17  C    0.006777   0.006090   0.000699  -0.000364   0.000157  -0.010989
    18  C   -0.025094   0.053330  -0.000317   0.003064  -0.002694  -0.014380
    19  C   -0.000751   0.007423   0.000082  -0.000128  -0.000023  -0.001502
    20  O   -0.000492   0.000240  -0.000002  -0.000013  -0.000083   0.000359
    21  H    0.000009   0.000328   0.000009  -0.000039   0.000000  -0.000111
    22  H   -0.000308   0.000974   0.000002   0.000192  -0.000086  -0.000025
    23  N   -0.017695  -0.013182  -0.001155  -0.001071   0.000034   0.007531
    24  H    0.000027   0.000080  -0.000004   0.000028   0.000007  -0.000079
    25  Cu   0.026511   0.156848  -0.003100  -0.005919   0.014357  -0.228227
    26  Cl  -0.037210  -0.024715  -0.000795  -0.006187   0.000357   0.090862
    27  H   -0.001511   0.012116   0.000155  -0.001027   0.000220   0.000854
    28  H   -0.000130  -0.013048  -0.000331   0.002650  -0.000446  -0.000093
               7          8          9         10         11         12
     1  C    0.140474  -0.070262   0.019927  -0.009619   0.001055   0.004698
     2  C   -0.347667   0.579281  -0.093930  -0.038264  -0.090117   0.019952
     3  H    0.009065  -0.007732   0.001773  -0.002317   0.002320   0.003402
     4  H   -0.015741   0.016526   0.002797   0.001567  -0.002687  -0.002934
     5  H    0.008951  -0.018658  -0.001361   0.001081   0.000842   0.005040
     6  C    0.161377  -0.139795   0.015431   0.007647   0.252198  -0.051759
     7  N    7.454098  -0.119336   0.337575   0.339866   0.011706   0.010057
     8  H   -0.119336   0.525330   0.005596  -0.009430   0.007197  -0.012814
     9  H    0.337575   0.005596   0.356467  -0.026474  -0.000932  -0.001046
    10  H    0.339866  -0.009430  -0.026474   0.331912  -0.000602   0.001798
    11  O    0.011706   0.007197  -0.000932  -0.000602   8.127905   0.226369
    12  H    0.010057  -0.012814  -0.001046   0.001798   0.226369   0.371040
    13  O   -0.020641   0.000228   0.002756   0.001057  -0.075236   0.012367
    14  H    0.000817  -0.000182   0.000322   0.000475   0.000002   0.000006
    15  O   -0.040112   0.004673   0.004175  -0.005150  -0.000265  -0.000361
    16  H    0.000188   0.000005  -0.000072  -0.000002   0.000003   0.000001
    17  C   -0.020658   0.000980   0.000010  -0.003218   0.000000  -0.000166
    18  C   -0.016414   0.001727  -0.003102   0.002537  -0.001368  -0.000541
    19  C   -0.003084   0.000250  -0.000713  -0.000834  -0.000080  -0.000020
    20  O    0.002291   0.000011  -0.000608   0.000058   0.000000  -0.000003
    21  H   -0.000195   0.000017  -0.000003  -0.000070  -0.000009  -0.000004
    22  H   -0.000843   0.000038   0.000127  -0.000248  -0.000011  -0.000004
    23  N    0.053413  -0.002656  -0.005311   0.008493   0.001286   0.000323
    24  H   -0.000401  -0.000009   0.000076   0.000053  -0.000003   0.000003
    25  Cu  -0.540099   0.020955   0.020498  -0.015660  -0.028364  -0.005301
    26  Cl   0.134300  -0.005813  -0.005454  -0.005498   0.004964   0.000279
    27  H   -0.003631   0.000687  -0.001160  -0.000588   0.000082  -0.000090
    28  H    0.003339  -0.000568   0.002997   0.001449   0.000027   0.000158
              13         14         15         16         17         18
     1  C    0.006000   0.001653  -0.012159  -0.000068   0.006777  -0.025094
     2  C   -0.116111  -0.005441   0.066874   0.000106   0.006090   0.053330
     3  H   -0.000250   0.000034   0.000702  -0.000002   0.000699  -0.000317
     4  H    0.003975  -0.000570   0.002056   0.000004  -0.000364   0.003064
     5  H   -0.000363   0.000166  -0.001657  -0.000003   0.000157  -0.002694
     6  C    0.417077   0.001075  -0.020726   0.000011  -0.010989  -0.014380
     7  N   -0.020641   0.000817  -0.040112   0.000188  -0.020658  -0.016414
     8  H    0.000228  -0.000182   0.004673   0.000005   0.000980   0.001727
     9  H    0.002756   0.000322   0.004175  -0.000072   0.000010  -0.003102
    10  H    0.001057   0.000475  -0.005150  -0.000002  -0.003218   0.002537
    11  O   -0.075236   0.000002  -0.000265   0.000003   0.000000  -0.001368
    12  H    0.012367   0.000006  -0.000361   0.000001  -0.000166  -0.000541
    13  O    8.185999   0.000068   0.007333   0.000060   0.002616  -0.004680
    14  H    0.000068   0.508948  -0.011862  -0.008251   0.374210  -0.061724
    15  O    0.007333  -0.011862   8.352529  -0.003002  -0.027390   0.312736
    16  H    0.000060  -0.008251  -0.003002   0.515774   0.020080   0.012318
    17  C    0.002616   0.374210  -0.027390   0.020080   6.172699  -0.160818
    18  C   -0.004680  -0.061724   0.312736   0.012318  -0.160818   5.610567
    19  C   -0.001921  -0.079458   0.042640   0.343709  -0.111060  -0.108976
    20  O   -0.000074   0.007018  -0.074978   0.005600  -0.023920   0.278750
    21  H   -0.000075  -0.014963   0.002888  -0.020804  -0.102587  -0.008391
    22  H   -0.000173  -0.011947   0.005772   0.005812   0.011284  -0.036829
    23  N   -0.001458   0.013912  -0.361109  -0.000243  -0.051770   0.047512
    24  H   -0.000092   0.008798   0.006962  -0.036086  -0.056323  -0.028040
    25  Cu   0.112061  -0.016909   0.019258  -0.010261   0.068763  -0.585221
    26  Cl  -0.076960   0.004413  -0.037596   0.002780   0.029391   0.003936
    27  H   -0.003688  -0.000855   0.017782   0.000689  -0.147220   0.027943
    28  H    0.005788   0.022438   0.008499  -0.000832   0.138044  -0.021727
              19         20         21         22         23         24
     1  C   -0.000751  -0.000492   0.000009  -0.000308  -0.017695   0.000027
     2  C    0.007423   0.000240   0.000328   0.000974  -0.013182   0.000080
     3  H    0.000082  -0.000002   0.000009   0.000002  -0.001155  -0.000004
     4  H   -0.000128  -0.000013  -0.000039   0.000192  -0.001071   0.000028
     5  H   -0.000023  -0.000083   0.000000  -0.000086   0.000034   0.000007
     6  C   -0.001502   0.000359  -0.000111  -0.000025   0.007531  -0.000079
     7  N   -0.003084   0.002291  -0.000195  -0.000843   0.053413  -0.000401
     8  H    0.000250   0.000011   0.000017   0.000038  -0.002656  -0.000009
     9  H   -0.000713  -0.000608  -0.000003   0.000127  -0.005311   0.000076
    10  H   -0.000834   0.000058  -0.000070  -0.000248   0.008493   0.000053
    11  O   -0.000080   0.000000  -0.000009  -0.000011   0.001286  -0.000003
    12  H   -0.000020  -0.000003  -0.000004  -0.000004   0.000323   0.000003
    13  O   -0.001921  -0.000074  -0.000075  -0.000173  -0.001458  -0.000092
    14  H   -0.079458   0.007018  -0.014963  -0.011947   0.013912   0.008798
    15  O    0.042640  -0.074978   0.002888   0.005772  -0.361109   0.006962
    16  H    0.343709   0.005600  -0.020804   0.005812  -0.000243  -0.036086
    17  C   -0.111060  -0.023920  -0.102587   0.011284  -0.051770  -0.056323
    18  C   -0.108976   0.278750  -0.008391  -0.036829   0.047512  -0.028040
    19  C    5.690844  -0.008986   0.488743   0.014160  -0.131543   0.401317
    20  O   -0.008986   8.031458   0.000111   0.220917   0.041782  -0.003376
    21  H    0.488743   0.000111   0.499849   0.003316  -0.008804  -0.033903
    22  H    0.014160   0.220917   0.003316   0.354609   0.000565  -0.002461
    23  N   -0.131543   0.041782  -0.008804   0.000565   8.136918   0.009817
    24  H    0.401317  -0.003376  -0.033903  -0.002461   0.009817   0.514079
    25  Cu   0.149502  -0.088343   0.014130  -0.002212  -0.635951   0.009125
    26  Cl  -0.053271   0.010436  -0.002819  -0.001727   0.255407  -0.004878
    27  H    0.051506  -0.005541   0.003114  -0.000302   0.235212  -0.005785
    28  H   -0.170162   0.004016  -0.019228  -0.006344  -0.001481   0.017245
              25         26         27         28
     1  C    0.026511  -0.037210  -0.001511  -0.000130
     2  C    0.156848  -0.024715   0.012116  -0.013048
     3  H   -0.003100  -0.000795   0.000155  -0.000331
     4  H   -0.005919  -0.006187  -0.001027   0.002650
     5  H    0.014357   0.000357   0.000220  -0.000446
     6  C   -0.228227   0.090862   0.000854  -0.000093
     7  N   -0.540099   0.134300  -0.003631   0.003339
     8  H    0.020955  -0.005813   0.000687  -0.000568
     9  H    0.020498  -0.005454  -0.001160   0.002997
    10  H   -0.015660  -0.005498  -0.000588   0.001449
    11  O   -0.028364   0.004964   0.000082   0.000027
    12  H   -0.005301   0.000279  -0.000090   0.000158
    13  O    0.112061  -0.076960  -0.003688   0.005788
    14  H   -0.016909   0.004413  -0.000855   0.022438
    15  O    0.019258  -0.037596   0.017782   0.008499
    16  H   -0.010261   0.002780   0.000689  -0.000832
    17  C    0.068763   0.029391  -0.147220   0.138044
    18  C   -0.585221   0.003936   0.027943  -0.021727
    19  C    0.149502  -0.053271   0.051506  -0.170162
    20  O   -0.088343   0.010436  -0.005541   0.004016
    21  H    0.014130  -0.002819   0.003114  -0.019228
    22  H   -0.002212  -0.001727  -0.000302  -0.006344
    23  N   -0.635951   0.255407   0.235212  -0.001481
    24  H    0.009125  -0.004878  -0.005785   0.017245
    25  Cu  32.469160  -1.597282   0.005109  -0.090605
    26  Cl  -1.597282  18.432838  -0.029936   0.032156
    27  H    0.005109  -0.029936   0.454242   0.022739
    28  H   -0.090605   0.032156   0.022739   0.753746
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.005173   0.004143   0.000036  -0.001846   0.000125  -0.006182
     2  C    0.004143  -0.035966   0.000764   0.003428  -0.000257   0.027568
     3  H    0.000036   0.000764   0.000114  -0.000258  -0.000056  -0.000240
     4  H   -0.001846   0.003428  -0.000258  -0.000404  -0.000010  -0.000951
     5  H    0.000125  -0.000257  -0.000056  -0.000010  -0.000053  -0.000122
     6  C   -0.006182   0.027568  -0.000240  -0.000951  -0.000122  -0.017358
     7  N   -0.016590   0.033021  -0.000666  -0.001624   0.000105  -0.015497
     8  H    0.000355  -0.002234   0.000071   0.000178  -0.000001   0.001563
     9  H    0.006318  -0.008630   0.000396   0.000209  -0.000226  -0.000195
    10  H   -0.004728   0.008217  -0.000271  -0.000140   0.000093  -0.000728
    11  O   -0.003261   0.004673  -0.000382  -0.000145   0.000076  -0.001554
    12  H   -0.000038   0.000317  -0.000025  -0.000014   0.000013  -0.000341
    13  O   -0.002466   0.002499  -0.000084  -0.000131   0.000044   0.002209
    14  H   -0.000002  -0.000013  -0.000003  -0.000006  -0.000001  -0.000013
    15  O   -0.007300   0.016576  -0.000190  -0.000512  -0.000012  -0.002330
    16  H    0.000007  -0.000021   0.000000   0.000002   0.000000   0.000009
    17  C   -0.000995   0.002368  -0.000055  -0.000297  -0.000014  -0.001050
    18  C    0.000211  -0.000754   0.000032   0.000343  -0.000054   0.001230
    19  C   -0.000316   0.001189  -0.000010  -0.000119   0.000007  -0.000715
    20  O   -0.000433   0.000899  -0.000010  -0.000033   0.000002  -0.000105
    21  H   -0.000003   0.000017   0.000000  -0.000004   0.000000  -0.000016
    22  H   -0.000044   0.000114  -0.000001  -0.000001  -0.000003  -0.000028
    23  N   -0.000715  -0.000712  -0.000024   0.000266   0.000047   0.003220
    24  H   -0.000034   0.000072  -0.000001  -0.000006   0.000001  -0.000003
    25  Cu   0.015415  -0.029142   0.000490  -0.000180   0.000560   0.003781
    26  Cl   0.012078  -0.029268   0.000394   0.001511  -0.000287   0.008840
    27  H   -0.001005   0.001762  -0.000048  -0.000106   0.000026   0.000199
    28  H    0.000879  -0.001507   0.000039   0.000149  -0.000027  -0.000226
               7          8          9         10         11         12
     1  C   -0.016590   0.000355   0.006318  -0.004728  -0.003261  -0.000038
     2  C    0.033021  -0.002234  -0.008630   0.008217   0.004673   0.000317
     3  H   -0.000666   0.000071   0.000396  -0.000271  -0.000382  -0.000025
     4  H   -0.001624   0.000178   0.000209  -0.000140  -0.000145  -0.000014
     5  H    0.000105  -0.000001  -0.000226   0.000093   0.000076   0.000013
     6  C   -0.015497   0.001563  -0.000195  -0.000728  -0.001554  -0.000341
     7  N    0.054938   0.001315  -0.004477   0.000507   0.000246  -0.000032
     8  H    0.001315   0.000971  -0.000047   0.000519   0.000136   0.000056
     9  H   -0.004477  -0.000047   0.006112  -0.002643  -0.000231  -0.000111
    10  H    0.000507   0.000519  -0.002643   0.000848   0.000264   0.000096
    11  O    0.000246   0.000136  -0.000231   0.000264   0.002008   0.000149
    12  H   -0.000032   0.000056  -0.000111   0.000096   0.000149  -0.000120
    13  O    0.008045  -0.000080  -0.000859   0.000789  -0.000893   0.000114
    14  H   -0.000147   0.000001   0.000033  -0.000020  -0.000004  -0.000001
    15  O    0.001395   0.000189  -0.002032   0.001004  -0.000042   0.000044
    16  H    0.000026   0.000000  -0.000004   0.000003   0.000000   0.000000
    17  C   -0.004326   0.000033   0.000694  -0.000427  -0.000060   0.000001
    18  C    0.005586   0.000037  -0.000114   0.000323   0.000038   0.000011
    19  C   -0.001470   0.000015   0.000007  -0.000075  -0.000004  -0.000001
    20  O   -0.000141   0.000007  -0.000269   0.000055   0.000000   0.000001
    21  H   -0.000035   0.000000   0.000001  -0.000003   0.000000   0.000000
    22  H   -0.000061   0.000003   0.000032  -0.000010   0.000000   0.000000
    23  N    0.011157  -0.000117  -0.001634   0.001129   0.000181   0.000065
    24  H   -0.000008  -0.000001  -0.000024   0.000014   0.000000   0.000001
    25  Cu  -0.050823  -0.001457   0.005637  -0.005787  -0.001248  -0.000169
    26  Cl   0.010720  -0.000685   0.002214   0.000399   0.000469  -0.000100
    27  H    0.000933  -0.000041  -0.000498   0.000347   0.000077   0.000042
    28  H   -0.000413   0.000042   0.000479  -0.000257  -0.000026  -0.000031
              13         14         15         16         17         18
     1  C   -0.002466  -0.000002  -0.007300   0.000007  -0.000995   0.000211
     2  C    0.002499  -0.000013   0.016576  -0.000021   0.002368  -0.000754
     3  H   -0.000084  -0.000003  -0.000190   0.000000  -0.000055   0.000032
     4  H   -0.000131  -0.000006  -0.000512   0.000002  -0.000297   0.000343
     5  H    0.000044  -0.000001  -0.000012   0.000000  -0.000014  -0.000054
     6  C    0.002209  -0.000013  -0.002330   0.000009  -0.001050   0.001230
     7  N    0.008045  -0.000147   0.001395   0.000026  -0.004326   0.005586
     8  H   -0.000080   0.000001   0.000189   0.000000   0.000033   0.000037
     9  H   -0.000859   0.000033  -0.002032  -0.000004   0.000694  -0.000114
    10  H    0.000789  -0.000020   0.001004   0.000003  -0.000427   0.000323
    11  O   -0.000893  -0.000004  -0.000042   0.000000  -0.000060   0.000038
    12  H    0.000114  -0.000001   0.000044   0.000000   0.000001   0.000011
    13  O    0.017661  -0.000068   0.000708   0.000005  -0.001216   0.001061
    14  H   -0.000068   0.001585  -0.000694   0.000075  -0.000046   0.000482
    15  O    0.000708  -0.000694   0.078236   0.000129  -0.020391   0.024732
    16  H    0.000005   0.000075   0.000129  -0.000100   0.000146  -0.000496
    17  C   -0.001216  -0.000046  -0.020391   0.000146  -0.014402   0.006960
    18  C    0.001061   0.000482   0.024732  -0.000496   0.006960  -0.017889
    19  C   -0.000030  -0.001253  -0.005689   0.000296   0.005655   0.016822
    20  O    0.000009   0.000091  -0.001832   0.000122  -0.002373   0.001565
    21  H   -0.000011  -0.000159  -0.000293   0.000039  -0.000095   0.000808
    22  H    0.000002  -0.000009   0.000094  -0.000031   0.000420   0.000522
    23  N    0.003594   0.000646   0.035976  -0.000171   0.006041  -0.013266
    24  H    0.000012  -0.000007   0.000084   0.000081   0.000061   0.000923
    25  Cu  -0.021587  -0.000158  -0.094784  -0.000031   0.010764  -0.007501
    26  Cl  -0.000527   0.000418   0.003257  -0.000068   0.008532  -0.007439
    27  H    0.000918  -0.000059   0.001737   0.000086  -0.002683   0.003455
    28  H   -0.000401   0.000237  -0.000683  -0.000130   0.003333  -0.004562
              19         20         21         22         23         24
     1  C   -0.000316  -0.000433  -0.000003  -0.000044  -0.000715  -0.000034
     2  C    0.001189   0.000899   0.000017   0.000114  -0.000712   0.000072
     3  H   -0.000010  -0.000010   0.000000  -0.000001  -0.000024  -0.000001
     4  H   -0.000119  -0.000033  -0.000004  -0.000001   0.000266  -0.000006
     5  H    0.000007   0.000002   0.000000  -0.000003   0.000047   0.000001
     6  C   -0.000715  -0.000105  -0.000016  -0.000028   0.003220  -0.000003
     7  N   -0.001470  -0.000141  -0.000035  -0.000061   0.011157  -0.000008
     8  H    0.000015   0.000007   0.000000   0.000003  -0.000117  -0.000001
     9  H    0.000007  -0.000269   0.000001   0.000032  -0.001634  -0.000024
    10  H   -0.000075   0.000055  -0.000003  -0.000010   0.001129   0.000014
    11  O   -0.000004   0.000000   0.000000   0.000000   0.000181   0.000000
    12  H   -0.000001   0.000001   0.000000   0.000000   0.000065   0.000001
    13  O   -0.000030   0.000009  -0.000011   0.000002   0.003594   0.000012
    14  H   -0.001253   0.000091  -0.000159  -0.000009   0.000646  -0.000007
    15  O   -0.005689  -0.001832  -0.000293   0.000094   0.035976   0.000084
    16  H    0.000296   0.000122   0.000039  -0.000031  -0.000171   0.000081
    17  C    0.005655  -0.002373  -0.000095   0.000420   0.006041   0.000061
    18  C    0.016822   0.001565   0.000808   0.000522  -0.013266   0.000923
    19  C   -0.017918  -0.003954  -0.000520  -0.000150   0.005573  -0.001231
    20  O   -0.003954   0.009087  -0.000144  -0.001281   0.003761   0.000036
    21  H   -0.000520  -0.000144  -0.000122   0.000037   0.000280  -0.000144
    22  H   -0.000150  -0.001281   0.000037   0.001059  -0.000236  -0.000081
    23  N    0.005573   0.003761   0.000280  -0.000236  -0.008334   0.000990
    24  H   -0.001231   0.000036  -0.000144  -0.000081   0.000990   0.000156
    25  Cu   0.000519  -0.003821   0.000247   0.000397  -0.023084  -0.001277
    26  Cl   0.004088   0.001192  -0.000020   0.000126  -0.021553   0.000531
    27  H   -0.001978   0.000217  -0.000217  -0.000099   0.007745   0.000255
    28  H    0.001165  -0.000177   0.000196   0.000117  -0.005553  -0.000290
              25         26         27         28
     1  C    0.015415   0.012078  -0.001005   0.000879
     2  C   -0.029142  -0.029268   0.001762  -0.001507
     3  H    0.000490   0.000394  -0.000048   0.000039
     4  H   -0.000180   0.001511  -0.000106   0.000149
     5  H    0.000560  -0.000287   0.000026  -0.000027
     6  C    0.003781   0.008840   0.000199  -0.000226
     7  N   -0.050823   0.010720   0.000933  -0.000413
     8  H   -0.001457  -0.000685  -0.000041   0.000042
     9  H    0.005637   0.002214  -0.000498   0.000479
    10  H   -0.005787   0.000399   0.000347  -0.000257
    11  O   -0.001248   0.000469   0.000077  -0.000026
    12  H   -0.000169  -0.000100   0.000042  -0.000031
    13  O   -0.021587  -0.000527   0.000918  -0.000401
    14  H   -0.000158   0.000418  -0.000059   0.000237
    15  O   -0.094784   0.003257   0.001737  -0.000683
    16  H   -0.000031  -0.000068   0.000086  -0.000130
    17  C    0.010764   0.008532  -0.002683   0.003333
    18  C   -0.007501  -0.007439   0.003455  -0.004562
    19  C    0.000519   0.004088  -0.001978   0.001165
    20  O   -0.003821   0.001192   0.000217  -0.000177
    21  H    0.000247  -0.000020  -0.000217   0.000196
    22  H    0.000397   0.000126  -0.000099   0.000117
    23  N   -0.023084  -0.021553   0.007745  -0.005553
    24  H   -0.001277   0.000531   0.000255  -0.000290
    25  Cu   0.764562   0.145208  -0.011321   0.005186
    26  Cl   0.145208   0.070986   0.000826   0.001191
    27  H   -0.011321   0.000826   0.003422  -0.003186
    28  H    0.005186   0.001191  -0.003186   0.003809
 Mulliken charges and spin densities:
               1          2
     1  C   -0.534045  -0.001218
     2  C   -0.112202  -0.000878
     3  H    0.139953   0.000012
     4  H    0.199204  -0.000703
     5  H    0.182914  -0.000023
     6  C    0.639751   0.000966
     7  N   -0.538693   0.031683
     8  H    0.223754   0.000826
     9  H    0.369640   0.000135
    10  H    0.419980  -0.000479
    11  O   -0.436285   0.000469
    12  H    0.419552  -0.000074
    13  O   -0.455663   0.009315
    14  H    0.267809   0.000904
    15  O   -0.258511   0.027374
    16  H    0.172487  -0.000024
    17  C   -0.115319  -0.003419
    18  C    0.725896   0.013065
    19  C   -0.517661  -0.000096
    20  O   -0.396631   0.002472
    21  H    0.199490  -0.000160
    22  H    0.445753   0.000887
    23  N   -0.578777   0.005272
    24  H    0.203821   0.000108
    25  Cu  -0.232824   0.700396
    26  Cl  -0.111977   0.213032
    27  H    0.368884   0.000807
    28  H    0.309702  -0.000650
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.011975  -0.001932
     2  C    0.111552  -0.000052
     6  C    0.639751   0.000966
     7  N    0.250927   0.031340
    11  O   -0.016732   0.000395
    13  O   -0.455663   0.009315
    15  O   -0.258511   0.027374
    17  C    0.152490  -0.002514
    18  C    0.725896   0.013065
    19  C    0.058136  -0.000172
    20  O    0.049123   0.003359
    23  N    0.099809   0.005429
    25  Cu  -0.232824   0.700396
    26  Cl  -0.111977   0.213032
 APT charges:
               1
     1  C    0.035945
     2  C    0.266459
     3  H    0.007990
     4  H    0.012805
     5  H    0.012610
     6  C    1.530346
     7  N   -0.722751
     8  H   -0.007549
     9  H    0.232697
    10  H    0.258441
    11  O   -0.980133
    12  H    0.427555
    13  O   -1.086595
    14  H    0.032278
    15  O   -1.278703
    16  H    0.038067
    17  C    0.221200
    18  C    1.723521
    19  C   -0.009027
    20  O   -1.026571
    21  H    0.046309
    22  H    0.449934
    23  N   -0.770672
    24  H    0.034174
    25  Cu   1.729210
    26  Cl  -0.610962
    27  H    0.191487
    28  H    0.241933
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.069350
     2  C    0.258910
     6  C    1.530346
     7  N   -0.231612
    11  O   -0.552578
    13  O   -1.086595
    15  O   -1.278703
    17  C    0.253479
    18  C    1.723521
    19  C    0.109523
    20  O   -0.576637
    23  N   -0.337252
    25  Cu   1.729210
    26  Cl  -0.610962
 Electronic spatial extent (au):  <R**2>=           4025.5380
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.1828    Y=              9.4100    Z=              2.9977  Tot=             10.7252
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -11.0916   YY=            -91.8490   ZZ=            -95.3349
   XY=             12.0433   XZ=            -20.9902   YZ=             -2.3440
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.0002   YY=            -25.7571   ZZ=            -29.2431
   XY=             12.0433   XZ=            -20.9902   YZ=             -2.3440
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -70.1583  YYY=             24.9226  ZZZ=            -16.0459  XYY=            -17.2701
  XXY=             71.9431  XXZ=             48.6571  XZZ=             -5.2733  YZZ=             10.5181
  YYZ=              8.3020  XYZ=              9.2713
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2049.0474 YYYY=           -766.7871 ZZZZ=           -687.9550 XXXY=             -4.6694
 XXXZ=           -117.0222 YYYX=             -5.9718 YYYZ=            -23.9119 ZZZX=            -55.3207
 ZZZY=            -20.6831 XXYY=           -616.2778 XXZZ=           -632.6139 YYZZ=           -245.1827
 XXYZ=             45.9275 YYXZ=            -35.2105 ZZXY=             36.7308
 N-N= 1.621489695538D+03 E-N=-9.752449431627D+03  KE= 2.741235885902D+03
  Exact polarizability: 177.681  -3.042 151.309  -1.186   1.965 139.393
 Approx polarizability: 153.012  -2.715 136.106  -1.368   1.000 127.231
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00033       0.37603       0.13418       0.12543
     2  C(13)             -0.00041      -0.46381      -0.16550      -0.15471
     3  H(1)               0.00000      -0.02134      -0.00761      -0.00712
     4  H(1)              -0.00004      -0.16350      -0.05834      -0.05454
     5  H(1)              -0.00002      -0.10345      -0.03691      -0.03451
     6  C(13)              0.00268       3.01271       1.07501       1.00493
     7  N(14)              0.03404      10.99704       3.92402       3.66822
     8  H(1)               0.00037       1.66070       0.59258       0.55395
     9  H(1)               0.00076       3.39853       1.21268       1.13363
    10  H(1)              -0.00061      -2.70684      -0.96587      -0.90291
    11  O(17)              0.00169      -1.02665      -0.36633      -0.34245
    12  H(1)               0.00001       0.06214       0.02217       0.02073
    13  O(17)              0.01125      -6.81973      -2.43345      -2.27482
    14  H(1)               0.00054       2.39462       0.85446       0.79876
    15  O(17)              0.09873     -59.85266     -21.35692     -19.96470
    16  H(1)              -0.00001      -0.05418      -0.01933      -0.01807
    17  C(13)             -0.00030      -0.33474      -0.11944      -0.11166
    18  C(13)              0.01197      13.45878       4.80243       4.48937
    19  C(13)              0.00006       0.06870       0.02452       0.02292
    20  O(17)              0.00801      -4.85845      -1.73362      -1.62061
    21  H(1)              -0.00004      -0.16850      -0.06012      -0.05621
    22  H(1)               0.00039       1.75123       0.62488       0.58415
    23  N(14)             -0.00228      -0.73704      -0.26299      -0.24585
    24  H(1)               0.00001       0.05707       0.02036       0.01904
    25  Cu(63)             0.07075      83.91689      29.94363      27.99166
    26  Cl(35)             0.09081      39.81736      14.20782      13.28164
    27  H(1)               0.00029       1.28857       0.45979       0.42982
    28  H(1)              -0.00027      -1.19594      -0.42674      -0.39892
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001028      0.000158     -0.001186
     2   Atom        0.008126     -0.002965     -0.005161
     3   Atom        0.001174     -0.000285     -0.000888
     4   Atom        0.000079      0.001138     -0.001217
     5   Atom        0.000526      0.001234     -0.001760
     6   Atom        0.006994     -0.003814     -0.003181
     7   Atom        0.014210      0.018801     -0.033011
     8   Atom        0.004629     -0.002053     -0.002576
     9   Atom       -0.000991      0.008425     -0.007434
    10   Atom        0.002148     -0.006826      0.004679
    11   Atom        0.004801     -0.003496     -0.001305
    12   Atom        0.001816     -0.001108     -0.000708
    13   Atom        0.006089     -0.023297      0.017208
    14   Atom        0.001211     -0.001585      0.000374
    15   Atom       -0.001760      0.085384     -0.083624
    16   Atom        0.001607     -0.000884     -0.000723
    17   Atom        0.003884     -0.003805     -0.000079
    18   Atom        0.023599     -0.011535     -0.012064
    19   Atom        0.002363     -0.001421     -0.000943
    20   Atom        0.017491     -0.012975     -0.004516
    21   Atom        0.001134     -0.000877     -0.000257
    22   Atom        0.002222     -0.001057     -0.001164
    23   Atom       -0.001448     -0.009498      0.010946
    24   Atom        0.002519     -0.001206     -0.001313
    25   Atom        0.164818      0.544028     -0.708846
    26   Atom       -0.611019      0.947309     -0.336289
    27   Atom       -0.000549     -0.001679      0.002228
    28   Atom        0.001930     -0.003248      0.001318
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002973      0.001075      0.001736
     2   Atom        0.005164      0.001054      0.000268
     3   Atom        0.001523      0.000927      0.000634
     4   Atom        0.003269      0.001930      0.002462
     5   Atom        0.002572      0.000170      0.000175
     6   Atom        0.000737      0.005271     -0.001047
     7   Atom        0.061489     -0.028196     -0.024785
     8   Atom        0.001593     -0.000699     -0.000066
     9   Atom        0.006046     -0.004986     -0.007785
    10   Atom        0.004585     -0.012808     -0.002374
    11   Atom       -0.000019      0.004909     -0.000857
    12   Atom        0.000442      0.001307      0.000086
    13   Atom       -0.016420      0.037865     -0.014141
    14   Atom       -0.001351     -0.002936      0.001219
    15   Atom       -0.096366      0.025323     -0.023306
    16   Atom       -0.000259     -0.000790      0.000073
    17   Atom       -0.000990     -0.004882      0.001115
    18   Atom        0.002851     -0.005980     -0.001646
    19   Atom        0.000163     -0.001318     -0.000049
    20   Atom       -0.003113      0.012562     -0.001538
    21   Atom        0.000312     -0.001254     -0.000170
    22   Atom       -0.002120     -0.000709      0.000385
    23   Atom        0.003432     -0.010453      0.002253
    24   Atom        0.000772     -0.000837     -0.000122
    25   Atom       -0.291511      0.232833      3.247597
    26   Atom       -0.206867     -0.091989      0.692452
    27   Atom        0.003815     -0.006202     -0.004818
    28   Atom        0.001826     -0.005725     -0.001322
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0028    -0.374    -0.133    -0.125 -0.4327  0.7407 -0.5139
     1 C(13)  Bbb    -0.0015    -0.203    -0.072    -0.068 -0.5782  0.2092  0.7886
              Bcc     0.0043     0.577     0.206     0.192  0.6916  0.6384  0.3378
 
              Baa    -0.0053    -0.711    -0.254    -0.237 -0.2100  0.3605  0.9088
     2 C(13)  Bbb    -0.0049    -0.662    -0.236    -0.221 -0.3062  0.8585 -0.4113
              Bcc     0.0102     1.373     0.490     0.458  0.9285  0.3647  0.0699
 
              Baa    -0.0013    -0.690    -0.246    -0.230  0.1372 -0.6677  0.7317
     3 H(1)   Bbb    -0.0012    -0.646    -0.231    -0.216 -0.5822  0.5433  0.6049
              Bcc     0.0025     1.336     0.477     0.446  0.8014  0.5089  0.3142
 
              Baa    -0.0028    -1.501    -0.535    -0.501 -0.3602  0.6895 -0.6283
     4 H(1)   Bbb    -0.0026    -1.379    -0.492    -0.460  0.7299 -0.2111 -0.6501
              Bcc     0.0054     2.880     1.028     0.961  0.5809  0.6928  0.4273
 
              Baa    -0.0018    -0.947    -0.338    -0.316 -0.1918  0.1071  0.9756
     5 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.7295 -0.6494  0.2147
              Bcc     0.0035     1.861     0.664     0.621  0.6566  0.7529  0.0464
 
              Baa    -0.0061    -0.819    -0.292    -0.273 -0.3506  0.4803  0.8040
     6 C(13)  Bbb    -0.0031    -0.420    -0.150    -0.140  0.1702  0.8768 -0.4496
              Bcc     0.0092     1.240     0.442     0.414  0.9209  0.0208  0.3891
 
              Baa    -0.0477    -1.841    -0.657    -0.614  0.6666 -0.3765  0.6433
     7 N(14)  Bbb    -0.0417    -1.610    -0.575    -0.537 -0.3300  0.6248  0.7076
              Bcc     0.0895     3.451     1.231     1.151  0.6683  0.6840 -0.2923
 
              Baa    -0.0027    -1.425    -0.508    -0.475  0.1556 -0.3005  0.9410
     8 H(1)   Bbb    -0.0024    -1.271    -0.453    -0.424 -0.1784  0.9284  0.3260
              Bcc     0.0051     2.696     0.962     0.899  0.9716  0.2186 -0.0909
 
              Baa    -0.0113    -6.032    -2.152    -2.012  0.2824  0.2760  0.9188
     9 H(1)   Bbb    -0.0038    -2.040    -0.728    -0.680  0.8599 -0.4974 -0.1148
              Bcc     0.0151     8.072     2.880     2.692  0.4253  0.8224 -0.3778
 
              Baa    -0.0106    -5.647    -2.015    -1.884  0.6894 -0.5274  0.4965
    10 H(1)   Bbb    -0.0067    -3.562    -1.271    -1.188  0.2801  0.8262  0.4887
              Bcc     0.0173     9.209     3.286     3.072 -0.6680 -0.1979  0.7174
 
              Baa    -0.0046     0.330     0.118     0.110 -0.3783  0.5776  0.7234
    11 O(17)  Bbb    -0.0030     0.216     0.077     0.072  0.3100  0.8154 -0.4889
              Bcc     0.0075    -0.546    -0.195    -0.182  0.8722 -0.0393  0.4875
 
              Baa    -0.0013    -0.703    -0.251    -0.235 -0.3913  0.5096  0.7663
    12 H(1)   Bbb    -0.0011    -0.591    -0.211    -0.197  0.1012  0.8515 -0.5145
              Bcc     0.0024     1.294     0.462     0.432  0.9147  0.1238  0.3847
 
              Baa    -0.0312     2.256     0.805     0.753  0.5617  0.8015 -0.2053
    13 O(17)  Bbb    -0.0246     1.777     0.634     0.593 -0.5262  0.5375  0.6590
              Bcc     0.0557    -4.033    -1.439    -1.345  0.6385 -0.2621  0.7236
 
              Baa    -0.0022    -1.172    -0.418    -0.391  0.4218 -0.5319  0.7343
    14 H(1)   Bbb    -0.0021    -1.133    -0.404    -0.378  0.5500  0.7939  0.2592
              Bcc     0.0043     2.304     0.822     0.769  0.7208 -0.2946 -0.6274
 
              Baa    -0.0910     6.587     2.350     2.197 -0.3246 -0.0526  0.9444
    15 O(17)  Bbb    -0.0613     4.432     1.581     1.478  0.7754  0.5569  0.2976
              Bcc     0.1523   -11.019    -3.932    -3.676 -0.5416  0.8289 -0.1400
 
              Baa    -0.0010    -0.515    -0.184    -0.172  0.3016  0.1056  0.9476
    16 H(1)   Bbb    -0.0009    -0.485    -0.173    -0.162  0.0611  0.9897 -0.1297
              Bcc     0.0019     1.001     0.357     0.334  0.9515 -0.0971 -0.2921
 
              Baa    -0.0042    -0.559    -0.199    -0.186 -0.1397  0.9000 -0.4129
    17 C(13)  Bbb    -0.0032    -0.429    -0.153    -0.143  0.5549  0.4165  0.7202
              Bcc     0.0074     0.987     0.352     0.329  0.8201 -0.1285 -0.5576
 
              Baa    -0.0137    -1.843    -0.658    -0.615  0.0976  0.5120  0.8534
    18 C(13)  Bbb    -0.0111    -1.490    -0.532    -0.497 -0.1555  0.8548 -0.4951
              Bcc     0.0248     3.333     1.189     1.112  0.9830  0.0844 -0.1631
 
              Baa    -0.0014    -0.192    -0.068    -0.064 -0.1319  0.9563 -0.2608
    19 C(13)  Bbb    -0.0014    -0.188    -0.067    -0.063  0.3051  0.2895  0.9073
              Bcc     0.0028     0.380     0.136     0.127  0.9432  0.0401 -0.3299
 
              Baa    -0.0133     0.963     0.344     0.321  0.0709  0.9948  0.0727
    20 O(17)  Bbb    -0.0102     0.739     0.264     0.246 -0.4162 -0.0367  0.9086
              Bcc     0.0235    -1.702    -0.607    -0.568  0.9065 -0.0947  0.4114
 
              Baa    -0.0010    -0.532    -0.190    -0.177  0.5176 -0.1516  0.8421
    21 H(1)   Bbb    -0.0009    -0.491    -0.175    -0.164 -0.0298  0.9804  0.1948
              Bcc     0.0019     1.023     0.365     0.341  0.8551  0.1259 -0.5030
 
              Baa    -0.0021    -1.120    -0.400    -0.374  0.4348  0.8996 -0.0406
    22 H(1)   Bbb    -0.0013    -0.696    -0.249    -0.232  0.1740 -0.0397  0.9840
              Bcc     0.0034     1.817     0.648     0.606  0.8836 -0.4349 -0.1737
 
              Baa    -0.0127    -0.489    -0.175    -0.163 -0.5294  0.7899 -0.3095
    23 N(14)  Bbb    -0.0042    -0.163    -0.058    -0.054  0.6901  0.6132  0.3845
              Bcc     0.0169     0.652     0.233     0.217 -0.4935  0.0101  0.8697
 
              Baa    -0.0015    -0.799    -0.285    -0.267  0.2438 -0.2534  0.9361
    24 H(1)   Bbb    -0.0013    -0.718    -0.256    -0.240 -0.1268  0.9486  0.2898
              Bcc     0.0028     1.517     0.541     0.506  0.9615  0.1893 -0.1992
 
              Baa    -3.4270  -485.200  -173.132  -161.845 -0.1012 -0.6343  0.7665
    25 Cu(63) Bbb     0.2000    28.319    10.105     9.446  0.9946 -0.0450  0.0940
              Bcc     3.2270   456.881   163.027   152.399 -0.0252  0.7718  0.6354
 
              Baa    -0.6399   -33.493   -11.951   -11.172  0.6474 -0.2323  0.7259
    26 Cl(35) Bbb    -0.6369   -33.332   -11.894   -11.118  0.7528  0.3437 -0.5614
              Bcc     1.2768    66.825    23.845    22.290 -0.1191  0.9099  0.3974
 
              Baa    -0.0055    -2.944    -1.050    -0.982  0.7679  0.0392  0.6393
    27 H(1)   Bbb    -0.0048    -2.572    -0.918    -0.858 -0.3184  0.8895  0.3279
              Bcc     0.0103     5.516     1.968     1.840 -0.5558 -0.4553  0.6955
 
              Baa    -0.0043    -2.274    -0.811    -0.758  0.6738 -0.4521  0.5844
    28 H(1)   Bbb    -0.0035    -1.893    -0.676    -0.631  0.1874  0.8696  0.4567
              Bcc     0.0078     4.167     1.487     1.390  0.7147  0.1982 -0.6708
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jul 31 17:10:25 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     224
 Leave Link  701 at Sat Jul 31 17:10:34 2021, MaxMem=  4294967296 cpu:       135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 17:10:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 17:14:05 2021, MaxMem=  4294967296 cpu:      3365.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.64565937D+00 3.70216922D+00 1.17940294D+00
 Polarizability= 1.77680931D+02-3.04151330D+00 1.51309339D+02
                -1.18606458D+00 1.96484247D+00 1.39393093D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001720507    0.000799395   -0.000681802
      2        6          -0.005800594   -0.003276197   -0.002056206
      3        1           0.000818654    0.000397912   -0.000329477
      4        1          -0.000021215   -0.000095428    0.000011639
      5        1          -0.000560839   -0.000182429    0.000129669
      6        6          -0.001819488    0.001383231    0.002750408
      7        7          -0.020987693   -0.027873591    0.005087027
      8        1          -0.002798423   -0.001490405    0.003937321
      9        1          -0.004724342   -0.000781003   -0.001612713
     10        1           0.006252069    0.003238481    0.000243586
     11        8          -0.002181270    0.000530597   -0.000512804
     12        1          -0.000414212    0.000401772   -0.000259840
     13        8           0.001350795   -0.008059825    0.004653113
     14        1          -0.001277670    0.006389953   -0.003334300
     15        8           0.119276430   -0.070085860   -0.073991202
     16        1          -0.003513331   -0.003678317    0.000285025
     17        6          -0.032124722   -0.066380564   -0.048687087
     18        6           0.057618727   -0.021406993   -0.004981470
     19        6          -0.015495469    0.021160205    0.004499076
     20        8          -0.017771059    0.006754815   -0.003810181
     21        1           0.001253431    0.000321567   -0.000131205
     22        1          -0.000357932    0.001076629    0.001118857
     23        7          -0.049365568   -0.013968444    0.014427704
     24        1           0.002439484    0.001218224   -0.000729222
     25       29          -0.038520926   -0.268564566    0.242654949
     26       17          -0.064620995    0.358042650   -0.222280267
     27        1          -0.054263671    0.037482494   -0.024615615
     28        1           0.125889321    0.046645695    0.108215019
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.358042650 RMS     0.068200278
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 31 17:14:05 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.426256337 RMS     0.046102367
 Search for a local minimum.
 Step number   1 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46102D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.12392  -0.01745  -0.01119  -0.00445  -0.00142
     Eigenvalues ---    0.00079   0.00149   0.00245   0.00285   0.00883
     Eigenvalues ---    0.01126   0.01294   0.01662   0.02686   0.02766
     Eigenvalues ---    0.03908   0.03970   0.04131   0.04366   0.04542
     Eigenvalues ---    0.04654   0.04718   0.04811   0.04936   0.04979
     Eigenvalues ---    0.05708   0.06109   0.06321   0.07177   0.08084
     Eigenvalues ---    0.09975   0.10346   0.11206   0.12414   0.13000
     Eigenvalues ---    0.13132   0.14042   0.14546   0.15411   0.16171
     Eigenvalues ---    0.16479   0.17040   0.17358   0.17804   0.19137
     Eigenvalues ---    0.20034   0.23768   0.23996   0.25457   0.27238
     Eigenvalues ---    0.30118   0.30406   0.33467   0.34072   0.34855
     Eigenvalues ---    0.35714   0.35995   0.36176   0.36453   0.36716
     Eigenvalues ---    0.36875   0.37055   0.37248   0.40007   0.42476
     Eigenvalues ---    0.46640   0.47669   0.48753   0.48798   0.51171
     Eigenvalues ---    0.56194   0.56295   0.65503   0.75018   0.93224
     Eigenvalues ---    0.95584   0.98558   1.29316
 Eigenvalue     1 is  -1.24D-01 should be greater than     0.000000 Eigenvector:
                          D55       D53       D57       D56       A41
   1                    0.38548   0.37654   0.37068  -0.36531  -0.36424
                          D52       D54       R20       A23       A40
   1                   -0.35945  -0.35051   0.17631  -0.05025   0.04608
 Eigenvalue     2 is  -1.75D-02 should be greater than     0.000000 Eigenvector:
                          A43       D35       D36       D33       D39
   1                    0.41389  -0.39579  -0.39234  -0.27779   0.25152
                          D41       D37       D34       A44       R12
   1                    0.24930   0.23247  -0.18905  -0.18476  -0.16800
 Eigenvalue     3 is  -1.12D-02 should be greater than     0.000000 Eigenvector:
                          D21       A43       D24       D18       D19
   1                    0.33063   0.30357   0.29128   0.26923   0.22142
                          D11       D15       R12       D20       D13
   1                    0.20394   0.20326  -0.19316   0.18960   0.18788
 Eigenvalue     4 is  -4.45D-03 should be greater than     0.000000 Eigenvector:
                          D41       D39       D37       D42       D35
   1                   -0.31287  -0.30627  -0.28608  -0.26080  -0.25539
                          D40       A43       D36       D38       D21
   1                   -0.25419   0.24011  -0.23712  -0.23400  -0.18746
 Eigenvalue     5 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          D11       D15       D13       D10       D14
   1                   -0.35782  -0.34737  -0.32637  -0.30114  -0.29069
                          D12       D35       D36       D18       D16
   1                   -0.26970  -0.19100  -0.18827   0.16861   0.16689
 RFO step:  Lambda=-2.72614543D-01 EMin=-1.23917469D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.433
 Iteration  1 RMS(Cart)=  0.10945938 RMS(Int)=  0.00580598
 Iteration  2 RMS(Cart)=  0.00985196 RMS(Int)=  0.00199990
 Iteration  3 RMS(Cart)=  0.00010122 RMS(Int)=  0.00199792
 Iteration  4 RMS(Cart)=  0.00000133 RMS(Int)=  0.00199792
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00199792
 ITry= 1 IFail=0 DXMaxC= 3.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88999  -0.00116   0.00000  -0.00070  -0.00070   2.88929
    R2        2.05082  -0.00091   0.00000  -0.00067  -0.00067   2.05016
    R3        2.05270  -0.00001   0.00000   0.00035   0.00035   2.05305
    R4        2.04958   0.00003   0.00000  -0.00015  -0.00015   2.04943
    R5        2.87226   0.00055   0.00000  -0.00263  -0.00263   2.86964
    R6        2.77386   0.01367   0.00000  -0.00299  -0.00299   2.77088
    R7        2.05534   0.00036   0.00000   0.00016   0.00016   2.05550
    R8        2.49683   0.00124   0.00000  -0.00592  -0.00592   2.49091
    R9        2.27731  -0.00489   0.00000   0.00481   0.00481   2.28212
   R10        1.91365  -0.00082   0.00000  -0.00170  -0.00170   1.91195
   R11        1.90848  -0.00156   0.00000  -0.00069  -0.00069   1.90779
   R12        3.74631   0.03858   0.00000   0.08528   0.08528   3.83159
   R13        1.81148  -0.00001   0.00000   0.00055   0.00055   1.81203
   R14        2.07065  -0.00714   0.00000  -0.00306  -0.00306   2.06759
   R15        2.26687   0.02314   0.00000   0.00998   0.00998   2.27684
   R16        3.13412   0.14590   0.00000   0.07256   0.07256   3.20668
   R17        2.04827  -0.00032   0.00000   0.00086   0.00086   2.04912
   R18        2.87706   0.04402   0.00000   0.00563   0.00563   2.88269
   R19        2.88449  -0.00439   0.00000  -0.00488  -0.00488   2.87962
   R20        3.05874   0.02646   0.00000  -0.04114  -0.04114   3.01760
   R21        2.49597  -0.01441   0.00000  -0.00949  -0.00949   2.48647
   R22        2.04957   0.00034   0.00000   0.00080   0.00080   2.05037
   R23        2.04655   0.00116   0.00000   0.00017   0.00017   2.04672
   R24        1.81167   0.00000   0.00000  -0.00012  -0.00012   1.81155
   R25        1.92752   0.02989   0.00000   0.01759   0.01759   1.94510
   R26        1.76819   0.15925   0.00000   0.04741   0.04741   1.81560
   R27        3.15092   0.42626   0.00000   0.14498   0.14498   3.29589
    A1        1.96012  -0.00037   0.00000   0.00000   0.00000   1.96011
    A2        1.93686   0.00017   0.00000  -0.00076  -0.00076   1.93610
    A3        1.90411   0.00033   0.00000  -0.00009  -0.00009   1.90402
    A4        1.89168  -0.00004   0.00000   0.00020   0.00020   1.89188
    A5        1.87262  -0.00010   0.00000   0.00181   0.00181   1.87443
    A6        1.89641   0.00001   0.00000  -0.00112  -0.00112   1.89529
    A7        1.95234  -0.00755   0.00000  -0.00564  -0.00565   1.94669
    A8        1.95731  -0.00431   0.00000   0.00621   0.00613   1.96344
    A9        1.90824   0.00177   0.00000  -0.00024  -0.00026   1.90798
   A10        1.91709   0.01110   0.00000  -0.01343  -0.01342   1.90366
   A11        1.85443  -0.00005   0.00000   0.00781   0.00784   1.86228
   A12        1.86968  -0.00049   0.00000   0.00602   0.00603   1.87572
   A13        2.04021  -0.00106   0.00000   0.01361   0.01360   2.05381
   A14        2.16395   0.00098   0.00000  -0.01464  -0.01465   2.14930
   A15        2.07899   0.00010   0.00000   0.00109   0.00108   2.08007
   A16        1.91223  -0.01357   0.00000   0.00120   0.00123   1.91346
   A17        1.88941   0.00226   0.00000   0.00927   0.00911   1.89852
   A18        2.05420   0.02404   0.00000  -0.01216  -0.01221   2.04200
   A19        1.84736   0.00194   0.00000   0.00016   0.00021   1.84757
   A20        1.80327   0.00076   0.00000   0.01883   0.01889   1.82216
   A21        1.94527  -0.01774   0.00000  -0.01572  -0.01573   1.92953
   A22        1.98500   0.00019   0.00000   0.00012   0.00012   1.98512
   A23        2.47891   0.00567   0.00000  -0.03939  -0.03939   2.43952
   A24        1.86301  -0.00770   0.00000  -0.00992  -0.01015   1.85285
   A25        1.89718   0.03049   0.00000   0.01491   0.01471   1.91189
   A26        1.78764  -0.00168   0.00000   0.00717   0.00709   1.79473
   A27        1.99813  -0.05289   0.00000  -0.01178  -0.01118   1.98695
   A28        1.57468   0.10230   0.00000   0.05302   0.05316   1.62784
   A29        2.29146  -0.06012   0.00000  -0.04773  -0.04787   2.24359
   A30        2.14283   0.05448   0.00000  -0.00452  -0.00454   2.13829
   A31        2.10299  -0.04280   0.00000  -0.01531  -0.01533   2.08765
   A32        2.03716  -0.01166   0.00000   0.01960   0.01958   2.05674
   A33        1.93330  -0.00879   0.00000  -0.00649  -0.00648   1.92682
   A34        1.87015   0.00188   0.00000  -0.00066  -0.00066   1.86950
   A35        1.91090   0.00135   0.00000   0.00009   0.00009   1.91099
   A36        1.90940   0.00244   0.00000   0.00463   0.00463   1.91403
   A37        1.93473   0.00496   0.00000   0.00419   0.00419   1.93891
   A38        1.90402  -0.00189   0.00000  -0.00188  -0.00190   1.90213
   A39        1.99555  -0.00286   0.00000  -0.00499  -0.00499   1.99056
   A40        1.88121   0.06914   0.00000   0.04140   0.03051   1.91173
   A41        0.95826   0.06328   0.00000   0.14954   0.15996   1.11822
   A42        1.03166   0.02781   0.00000   0.01138   0.02625   1.05791
   A43        2.02522   0.00570   0.00000  -0.10969  -0.10931   1.91592
   A44        1.73376   0.02099   0.00000   0.06680   0.06636   1.80012
   A45        1.83933  -0.00610   0.00000  -0.02030  -0.01818   1.82115
    D1        1.07924  -0.00325   0.00000   0.00343   0.00344   1.08268
    D2       -3.04103   0.00238   0.00000  -0.01388  -0.01388  -3.05492
    D3       -0.96991   0.00024   0.00000  -0.00266  -0.00266  -0.97257
    D4       -1.04119  -0.00306   0.00000   0.00371   0.00372  -1.03747
    D5        1.12172   0.00257   0.00000  -0.01359  -0.01360   1.10812
    D6       -3.09035   0.00043   0.00000  -0.00237  -0.00237  -3.09272
    D7       -3.13013  -0.00339   0.00000   0.00562   0.00563  -3.12450
    D8       -0.96722   0.00225   0.00000  -0.01168  -0.01169  -0.97891
    D9        1.10390   0.00010   0.00000  -0.00047  -0.00047   1.10343
   D10       -0.98522  -0.00261   0.00000  -0.02508  -0.02505  -1.01027
   D11        2.16435  -0.00507   0.00000  -0.03513  -0.03507   2.12928
   D12        3.11265   0.00018   0.00000  -0.01904  -0.01910   3.09356
   D13       -0.02097  -0.00228   0.00000  -0.02909  -0.02912  -0.05009
   D14        1.09598  -0.00471   0.00000  -0.02366  -0.02367   1.07231
   D15       -2.03764  -0.00717   0.00000  -0.03371  -0.03369  -2.07133
   D16        0.26702   0.00192   0.00000  -0.01067  -0.01066   0.25636
   D17        2.27385  -0.00173   0.00000  -0.00478  -0.00473   2.26912
   D18       -1.78479  -0.00475   0.00000  -0.02817  -0.02817  -1.81296
   D19        2.44948  -0.00270   0.00000  -0.02358  -0.02359   2.42590
   D20       -1.82687  -0.00635   0.00000  -0.01769  -0.01766  -1.84453
   D21        0.39767  -0.00938   0.00000  -0.04108  -0.04110   0.35658
   D22       -1.82671   0.00261   0.00000  -0.01794  -0.01797  -1.84468
   D23        0.18012  -0.00104   0.00000  -0.01205  -0.01204   0.16808
   D24        2.40466  -0.00406   0.00000  -0.03544  -0.03548   2.36919
   D25       -0.02640  -0.00170   0.00000  -0.01580  -0.01584  -0.04224
   D26        3.10763   0.00064   0.00000  -0.00635  -0.00631   3.10132
   D27        2.42839  -0.01253   0.00000   0.02582   0.02655   2.45494
   D28       -1.89467  -0.00505   0.00000   0.00025  -0.00066  -1.89533
   D29        0.31902  -0.00999   0.00000   0.01728   0.01808   0.33710
   D30        2.27915  -0.00251   0.00000  -0.00828  -0.00913   2.27002
   D31       -1.65734  -0.00507   0.00000   0.01383   0.01476  -1.64258
   D32        0.30279   0.00241   0.00000  -0.01174  -0.01245   0.29034
   D33       -0.32752   0.00876   0.00000   0.05645   0.05636  -0.27117
   D34        2.79161   0.00987   0.00000   0.04379   0.04388   2.83549
   D35       -2.33888   0.01985   0.00000   0.09893   0.10034  -2.23854
   D36        2.04597  -0.00427   0.00000   0.08103   0.07962   2.12559
   D37        1.97667   0.01292   0.00000  -0.01398  -0.01411   1.96256
   D38       -1.14326   0.01226   0.00000  -0.00136  -0.00143  -1.14469
   D39       -2.20647   0.01337   0.00000  -0.00942  -0.00951  -2.21598
   D40        0.95679   0.01272   0.00000   0.00319   0.00317   0.95996
   D41        0.17806  -0.01644   0.00000  -0.03718  -0.03705   0.14101
   D42       -2.94187  -0.01709   0.00000  -0.02456  -0.02437  -2.96623
   D43        0.93376   0.00130   0.00000   0.00374   0.00369   0.93744
   D44       -1.12402   0.00276   0.00000   0.00559   0.00554  -1.11847
   D45        3.05872   0.00040   0.00000   0.00228   0.00222   3.06094
   D46       -1.14720   0.02341   0.00000   0.01333   0.01344  -1.13377
   D47        3.07821   0.02487   0.00000   0.01518   0.01530   3.09350
   D48        0.97776   0.02250   0.00000   0.01187   0.01197   0.98974
   D49       -3.13566  -0.02537   0.00000  -0.01541  -0.01546   3.13207
   D50        1.08976  -0.02391   0.00000  -0.01356  -0.01361   1.07615
   D51       -1.01069  -0.02628   0.00000  -0.01687  -0.01693  -1.02762
   D52        2.23214   0.01211   0.00000   0.10454   0.10123   2.33337
   D53        1.74652  -0.03514   0.00000  -0.13673  -0.13367   1.61285
   D54       -2.17992   0.02780   0.00000   0.10717   0.10447  -2.07545
   D55       -2.66554  -0.01945   0.00000  -0.13409  -0.13043  -2.79597
   D56       -0.02077   0.02354   0.00000   0.11794   0.11440   0.09363
   D57       -0.50639  -0.02370   0.00000  -0.12333  -0.12050  -0.62689
   D58       -3.11096  -0.00106   0.00000   0.00453   0.00453  -3.10644
   D59        0.00949   0.00085   0.00000  -0.00765  -0.00765   0.00184
         Item               Value     Threshold  Converged?
 Maximum Force            0.426256     0.000450     NO 
 RMS     Force            0.046102     0.000300     NO 
 Maximum Displacement     0.394426     0.001800     NO 
 RMS     Displacement     0.113152     0.001200     NO 
 Predicted change in Energy=-1.198833D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 17:14:07 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.861973   -1.553740    0.368116
      2          6           0       -2.983288   -0.190164   -0.312778
      3          1           0       -3.696217   -1.758842    1.030662
      4          1           0       -1.942833   -1.619794    0.943562
      5          1           0       -2.851757   -2.329164   -0.390026
      6          6           0       -2.978753    0.941131    0.700204
      7          7           0       -1.920495    0.042639   -1.295765
      8          1           0       -3.933297   -0.134240   -0.839562
      9          1           0       -1.456087   -0.830915   -1.507633
     10          1           0       -2.339938    0.349113   -2.161418
     11          8           0       -3.908250    0.929817    1.634754
     12          1           0       -4.530082    0.204608    1.551968
     13          8           0       -2.168825    1.836802    0.686149
     14          1           0        2.789885    0.048471    1.064957
     15          8           0        1.061940    0.693072   -1.320249
     16          1           0        4.802510    0.974197    0.020508
     17          6           0        2.685673    0.932810    0.429199
     18          6           0        2.165640    0.431027   -0.914229
     19          6           0        4.023362    1.657195    0.340286
     20          8           0        2.952293   -0.347604   -1.625706
     21          1           0        4.304809    2.025961    1.321125
     22          1           0        3.799182   -0.528056   -1.214374
     23          7           0        1.264681    1.516987    0.864438
     24          1           0        3.969634    2.491846   -0.347847
     25         29           0       -0.419812    1.292250   -0.750280
     26         17           0       -0.713670    2.711780   -1.720077
     27          1           0        1.340174    2.533197    1.009647
     28          1           0        2.025625    1.871172    1.331991
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528945   0.000000
     3  H    1.084895   2.184914   0.000000
     4  H    1.086425   2.169051   1.761044   0.000000
     5  H    1.084512   2.144433   1.748352   1.762897   0.000000
     6  C    2.519583   1.518545   2.813149   2.773209   3.449574
     7  N    2.490644   1.466284   3.436683   2.789045   2.704268
     8  H    2.149697   1.087725   2.488629   3.057506   2.487871
     9  H    2.453044   2.042201   3.510295   2.620613   2.332743
    10  H    3.208100   2.030317   4.058613   3.697998   3.251608
    11  O    2.977772   2.429566   2.763833   3.292587   3.979557
    12  H    2.697384   2.454729   2.195957   3.223733   3.606677
    13  O    3.475252   2.402040   3.921769   3.473527   4.356584
    14  H    5.915755   5.940086   6.733281   5.019608   6.292714
    15  O    4.826576   4.261335   5.846258   4.416204   5.031526
    16  H    8.078093   7.879433   8.984335   7.285635   8.346768
    17  C    6.079723   5.826553   6.952357   5.310690   6.478791
    18  C    5.555232   5.221023   6.552824   4.953464   5.750454
    19  C    7.597284   7.275464   8.469819   6.833600   7.980707
    20  O    6.263846   6.081092   7.297299   5.672906   6.256235
    21  H    8.067543   7.790841   8.855819   7.243419   8.550532
    22  H    6.922953   6.850470   7.920608   6.230515   6.939635
    23  N    5.167686   4.727097   5.947201   4.487071   5.771622
    24  H    7.971839   7.452351   8.873213   7.316460   8.353161
    25  Cu   3.913389   2.993387   4.818272   3.697120   4.377075
    26  Cl   5.212525   3.943721   6.037269   5.231477   5.634854
    27  H    5.896834   5.278051   6.617195   5.294321   6.570687
    28  H    6.045469   5.660705   6.782867   5.299659   6.663110
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.431273   0.000000
     8  H    2.106764   2.071420   0.000000
     9  H    3.214530   1.011761   2.658616   0.000000
    10  H    2.991229   1.009561   2.125965   1.612791   0.000000
    11  O    1.318134   3.650506   2.693526   4.357508   4.148221
    12  H    1.916921   3.865975   2.488049   4.459026   4.313565
    13  O    1.207646   2.684897   3.053877   3.526669   3.217318
    14  H    5.848681   5.268844   6.990118   5.041807   6.067533
    15  O    4.524485   3.052635   5.086050   2.949257   3.521172
    16  H    7.810962   6.913694   8.847749   6.690567   7.494404
    17  C    5.670911   4.998468   6.823424   4.900635   5.684080
    18  C    5.415845   4.122246   6.125531   3.880920   4.675727
    19  C    7.047830   6.372824   8.240734   6.295226   6.961407
    20  O    6.499846   4.899511   6.933606   4.436366   5.364710
    21  H    7.390039   7.038188   8.786434   7.025066   7.687170
    22  H    7.194756   5.748653   7.751567   5.272151   6.273365
    23  N    4.285478   4.121350   5.713943   4.306036   4.849022
    24  H    7.196056   6.449091   8.342328   6.467171   6.905870
    25  Cu   2.962325   2.027592   3.793075   2.480984   2.562752
    26  Cl   3.758133   2.959861   4.386472   3.625881   2.902021
    27  H    4.613411   4.706353   6.192276   5.047081   5.326265
    28  H    5.129126   5.081387   6.651772   5.242811   5.794714
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958883   0.000000
    13  O    2.179007   2.998205   0.000000
    14  H    6.779856   7.337811   5.284925   0.000000
    15  O    5.787131   6.305469   3.971347   3.015047   0.000000
    16  H    8.859182   9.488672   7.055967   2.449184   3.983531
    17  C    6.703223   7.338801   4.944631   1.094123   2.398864
    18  C    6.605925   7.139053   4.829596   2.110263   1.204854
    19  C    8.069399   8.760113   6.204439   2.152815   3.529437
    20  O    7.702561   8.147912   6.028445   2.724503   2.179390
    21  H    8.291817   9.023631   6.507451   2.504214   4.389721
    22  H    8.345504   8.807160   6.694897   2.558596   2.999142
    23  N    5.262830   5.981163   3.452975   2.126733   2.343671
    24  H    8.272346   9.004772   6.259306   3.059070   3.554692
    25  Cu   4.241337   4.835041   2.327855   3.891559   1.696900
    26  Cl   4.963429   5.617578   2.944993   5.208122   2.718058
    27  H    5.523363   6.338480   3.592031   2.877254   2.981927
    28  H    6.015704   6.767800   4.244020   1.994402   3.057938
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.156325   0.000000
    18  C    2.849885   1.525456   0.000000
    19  C    1.084350   1.523828   2.555078   0.000000
    20  O    2.807219   2.435811   1.315784   3.005250   0.000000
    21  H    1.745141   2.147583   3.480900   1.085010   4.018323
    22  H    2.188233   2.464825   1.917912   2.691198   0.958633
    23  N    3.677372   1.596845   2.270394   2.811532   3.539144
    24  H    1.769923   2.164013   2.796812   1.083077   3.275726
    25  Cu   5.288471   3.341318   2.730046   4.589588   3.850530
    26  Cl   6.039625   4.397688   3.760539   5.272260   4.775775
    27  H    3.923856   2.169915   2.966784   2.900849   4.224100
    28  H    3.199319   1.459870   2.671914   2.240585   3.811778
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.634201   0.000000
    23  N    3.116086   3.863593   0.000000
    24  H    1.764897   3.146384   3.120377   0.000000
    25  Cu   5.210672   4.618312   2.344214   4.568175   0.000000
    26  Cl   5.907994   5.578361   3.467149   4.885154   1.744111
    27  H    3.023801   4.512678   1.029305   2.959487   2.781159
    28  H    2.284460   3.922470   0.960775   2.643154   3.263613
                   26         27         28
    26  Cl   0.000000
    27  H    3.420754   0.000000
    28  H    4.186345   1.005996   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.54D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.881764    2.232053   -0.363382
      2          6           0        2.772876    0.719052   -0.554810
      3          1           0        3.810352    2.520463    0.117807
      4          1           0        2.055276    2.608272    0.233020
      5          1           0        2.855825    2.715199   -1.333982
      6          6           0        2.779693   -0.013093    0.775565
      7          7           0        1.575168    0.333541   -1.307715
      8          1           0        3.637064    0.363664   -1.111608
      9          1           0        1.180983    1.148291   -1.759887
     10          1           0        1.846799   -0.291140   -2.052835
     11          8           0        3.816709    0.168155    1.568800
     12          1           0        4.494982    0.733178    1.194432
     13          8           0        1.885819   -0.742511    1.132424
     14          1           0       -2.771126    1.749655    1.312412
     15          8           0       -1.437459    0.135225   -0.856795
     16          1           0       -4.985651    0.828902    0.815828
     17          6           0       -2.841281    0.702267    1.003929
     18          6           0       -2.447179    0.666248   -0.469299
     19          6           0       -4.247445    0.183153    1.278295
     20          8           0       -3.232713    1.276387   -1.330668
     21          1           0       -4.438537    0.193407    2.346296
     22          1           0       -3.996930    1.696695   -0.932808
     23          7           0       -1.444985    0.096167    1.486538
     24          1           0       -4.368896   -0.827505    0.908329
     25         29           0        0.034366   -0.450039   -0.247970
     26         17           0        0.053066   -2.132716   -0.706415
     27          1           0       -1.606679   -0.797854    1.970326
     28          1           0       -2.172887    0.021989    2.109231
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8894629      0.3086249      0.2967342
 Leave Link  202 at Sat Jul 31 17:14:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1607.5869574469 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       5.90%
 GePol: Cavity surface area                          =    291.697 Ang**2
 GePol: Cavity volume                                =    298.717 Ang**3
 Leave Link  301 at Sat Jul 31 17:14:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.00D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.28D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 17:14:08 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 17:14:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.979835    0.199781   -0.002515   -0.002331 Ang=  23.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.79250187189    
 Leave Link  401 at Sat Jul 31 17:14:10 2021, MaxMem=  4294967296 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.07D-14 for   2186.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.67D-15 for   1360    629.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for   2186.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.00D-12 for   1610   1598.
 E= -2747.22472588572    
 DIIS: error= 1.54D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.22472588572     IErMin= 1 ErrMin= 1.54D-02
 ErrMax= 1.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-01 BMatP= 4.51D-01
 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.10D-02 MaxDP=6.62D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.94D-02    CP:  1.33D+00
 E= -2745.21287397138     Delta-E=        2.011851914343 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.16D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.22472588572     IErMin= 1 ErrMin= 1.54D-02
 ErrMax= 6.16D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D+01 BMatP= 4.51D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D+00 0.194D-01
 Coeff:      0.981D+00 0.194D-01
 Gap=     0.435 Goal=   None    Shift=    0.000
 Gap=     0.080 Goal=   None    Shift=    0.000
 RMSDP=1.24D-01 MaxDP=1.95D+01 DE= 2.01D+00 OVMax= 3.80D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.17D-02    CP:  8.93D-01 -9.30D-02
 E= -2747.25729752170     Delta-E=       -2.044423550327 Rises=F Damp=F
 DIIS: error= 3.05D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.25729752170     IErMin= 3 ErrMin= 3.05D-03
 ErrMax= 3.05D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-02 BMatP= 4.51D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-02 0.350D-01 0.955D+00
 Coeff:      0.958D-02 0.350D-01 0.955D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=2.84D-03 MaxDP=3.88D-01 DE=-2.04D+00 OVMax= 2.07D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.72D-03    CP:  8.79D-01 -4.85D-02  9.68D-01
 E= -2747.26188988340     Delta-E=       -0.004592361696 Rises=F Damp=F
 DIIS: error= 9.23D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.26188988340     IErMin= 4 ErrMin= 9.23D-04
 ErrMax= 9.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-03 BMatP= 3.84D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-02 0.512D-02 0.297D+00 0.707D+00
 Coeff:     -0.944D-02 0.512D-02 0.297D+00 0.707D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.13D-03 MaxDP=1.46D-01 DE=-4.59D-03 OVMax= 7.27D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.24D-04    CP:  8.74D-01 -6.11D-02  1.02D+00  9.17D-01
 E= -2747.26255799083     Delta-E=       -0.000668107426 Rises=F Damp=F
 DIIS: error= 4.92D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.26255799083     IErMin= 5 ErrMin= 4.92D-04
 ErrMax= 4.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-03 BMatP= 5.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-02-0.209D-02 0.752D-01 0.334D+00 0.598D+00
 Coeff:     -0.434D-02-0.209D-02 0.752D-01 0.334D+00 0.598D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=5.33D-02 DE=-6.68D-04 OVMax= 5.11D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.05D-04    CP:  8.75D-01 -6.55D-02  1.04D+00  9.01D-01  1.16D+00
 E= -2747.26285295670     Delta-E=       -0.000294965870 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.26285295670     IErMin= 6 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-04 BMatP= 1.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02-0.147D-02 0.141D-01-0.477D-01 0.115D+00 0.921D+00
 Coeff:     -0.109D-02-0.147D-02 0.141D-01-0.477D-01 0.115D+00 0.921D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.68D-04 MaxDP=6.26D-02 DE=-2.95D-04 OVMax= 5.64D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  8.76D-01 -7.03D-02  1.06D+00  8.54D-01  1.39D+00
                    CP:  1.71D+00
 E= -2747.26297678453     Delta-E=       -0.000123827837 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.26297678453     IErMin= 7 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.35D-05 BMatP= 2.30D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.105D-03-0.226D-02-0.132D+00-0.157D+00 0.316D+00
 Coeff-Com:  0.975D+00
 Coeff:      0.410D-03-0.105D-03-0.226D-02-0.132D+00-0.157D+00 0.316D+00
 Coeff:      0.975D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=3.63D-04 MaxDP=5.13D-02 DE=-1.24D-04 OVMax= 6.78D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.41D-05    CP:  8.77D-01 -7.33D-02  1.08D+00  8.28D-01  1.61D+00
                    CP:  2.32D+00  1.69D+00
 E= -2747.26307240561     Delta-E=       -0.000095621076 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.26307240561     IErMin= 8 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-05 BMatP= 8.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-03 0.846D-04-0.535D-03-0.214D-01-0.550D-01-0.110D+00
 Coeff-Com:  0.218D+00 0.969D+00
 Coeff:      0.305D-03 0.846D-04-0.535D-03-0.214D-01-0.550D-01-0.110D+00
 Coeff:      0.218D+00 0.969D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=3.05D-02 DE=-9.56D-05 OVMax= 5.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.82D-05    CP:  8.77D-01 -7.37D-02  1.08D+00  8.30D-01  1.70D+00
                    CP:  2.73D+00  2.09D+00  1.94D+00
 E= -2747.26313645579     Delta-E=       -0.000064050182 Rises=F Damp=F
 DIIS: error= 9.92D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.26313645579     IErMin= 9 ErrMin= 9.92D-05
 ErrMax= 9.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-05 BMatP= 3.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-04-0.232D-04 0.524D-02 0.518D-01 0.516D-01-0.179D+00
 Coeff-Com: -0.435D+00 0.267D+00 0.124D+01
 Coeff:     -0.975D-04-0.232D-04 0.524D-02 0.518D-01 0.516D-01-0.179D+00
 Coeff:     -0.435D+00 0.267D+00 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=4.69D-02 DE=-6.41D-05 OVMax= 7.74D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.69D-05    CP:  8.77D-01 -7.35D-02  1.09D+00  8.35D-01  1.84D+00
                    CP:  3.00D+00  2.73D+00  3.00D+00  2.17D+00
 E= -2747.26321746691     Delta-E=       -0.000081011116 Rises=F Damp=F
 DIIS: error= 9.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.26321746691     IErMin=10 ErrMin= 9.33D-05
 ErrMax= 9.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-05 BMatP= 2.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-03-0.186D-03 0.450D-02 0.330D-02 0.326D-01 0.168D+00
 Coeff-Com: -0.164D+00-0.112D+01-0.551D-01 0.213D+01
 Coeff:     -0.317D-03-0.186D-03 0.450D-02 0.330D-02 0.326D-01 0.168D+00
 Coeff:     -0.164D+00-0.112D+01-0.551D-01 0.213D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.86D-04 MaxDP=9.29D-02 DE=-8.10D-05 OVMax= 1.48D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.82D-04    CP:  8.79D-01 -7.17D-02  1.09D+00  8.51D-01  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.26334800266     Delta-E=       -0.000130535755 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.26334800266     IErMin=11 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-05 BMatP= 1.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-03-0.185D-03-0.559D-02-0.236D-01 0.396D-02 0.223D+00
 Coeff-Com:  0.280D+00-0.596D+00-0.111D+01 0.693D+00 0.154D+01
 Coeff:     -0.223D-03-0.185D-03-0.559D-02-0.236D-01 0.396D-02 0.223D+00
 Coeff:      0.280D+00-0.596D+00-0.111D+01 0.693D+00 0.154D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=5.01D-04 MaxDP=9.19D-02 DE=-1.31D-04 OVMax= 1.60D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  8.79D-01 -6.77D-02  1.10D+00  8.94D-01  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00
 E= -2747.26344437220     Delta-E=       -0.000096369542 Rises=F Damp=F
 DIIS: error= 5.64D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.26344437220     IErMin=12 ErrMin= 5.64D-05
 ErrMax= 5.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-06 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-04-0.444D-04-0.486D-02-0.147D-01-0.865D-02 0.540D-01
 Coeff-Com:  0.237D+00 0.253D+00-0.647D+00-0.781D+00 0.965D+00 0.948D+00
 Coeff:     -0.284D-04-0.444D-04-0.486D-02-0.147D-01-0.865D-02 0.540D-01
 Coeff:      0.237D+00 0.253D+00-0.647D+00-0.781D+00 0.965D+00 0.948D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.49D-04 MaxDP=6.66D-02 DE=-9.64D-05 OVMax= 1.15D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.50D-04    CP:  8.80D-01 -6.44D-02  1.10D+00  9.17D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00
 E= -2747.26348626076     Delta-E=       -0.000041888558 Rises=F Damp=F
 DIIS: error= 4.82D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.26348626076     IErMin=13 ErrMin= 4.82D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-06 BMatP= 6.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-04-0.327D-04 0.259D-02 0.122D-01 0.974D-02-0.720D-01
 Coeff-Com: -0.795D-01 0.340D+00 0.225D+00-0.564D+00-0.169D+00 0.189D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.286D-04-0.327D-04 0.259D-02 0.122D-01 0.974D-02-0.720D-01
 Coeff:     -0.795D-01 0.340D+00 0.225D+00-0.564D+00-0.169D+00 0.189D+00
 Coeff:      0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=3.19D-02 DE=-4.19D-05 OVMax= 6.33D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.20D-05    CP:  8.81D-01 -6.25D-02  1.10D+00  9.27D-01  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  1.85D+00
 E= -2747.26350179833     Delta-E=       -0.000015537571 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.26350179833     IErMin=14 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-06 BMatP= 3.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.391D-04-0.271D-04 0.373D-02 0.753D-02 0.701D-02-0.165D-01
 Coeff-Com: -0.129D+00-0.137D+00 0.309D+00 0.357D+00-0.415D+00-0.571D+00
 Coeff-Com:  0.122D+00 0.146D+01
 Coeff:     -0.391D-04-0.271D-04 0.373D-02 0.753D-02 0.701D-02-0.165D-01
 Coeff:     -0.129D+00-0.137D+00 0.309D+00 0.357D+00-0.415D+00-0.571D+00
 Coeff:      0.122D+00 0.146D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=3.30D-02 DE=-1.55D-05 OVMax= 7.13D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  8.81D-01 -6.04D-02  1.10D+00  9.35D-01  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  2.70D+00  2.61D+00
 E= -2747.26351530009     Delta-E=       -0.000013501754 Rises=F Damp=F
 DIIS: error= 3.68D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.26351530009     IErMin=15 ErrMin= 3.68D-05
 ErrMax= 3.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.381D-05-0.193D-03-0.426D-02-0.591D-02 0.167D-01
 Coeff-Com:  0.277D-01-0.474D-01-0.509D-01 0.585D-01 0.839D-01-0.124D-01
 Coeff-Com: -0.332D+00-0.293D+00 0.156D+01
 Coeff:      0.167D-04 0.381D-05-0.193D-03-0.426D-02-0.591D-02 0.167D-01
 Coeff:      0.277D-01-0.474D-01-0.509D-01 0.585D-01 0.839D-01-0.124D-01
 Coeff:     -0.332D+00-0.293D+00 0.156D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=2.31D-02 DE=-1.35D-05 OVMax= 5.29D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.38D-05    CP:  8.81D-01 -5.90D-02  1.10D+00  9.38D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2747.26352384174     Delta-E=       -0.000008541650 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.26352384174     IErMin=16 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-06 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04 0.139D-04-0.238D-02-0.559D-02-0.857D-02-0.468D-02
 Coeff-Com:  0.114D+00 0.264D+00-0.227D+00-0.567D+00 0.444D+00 0.659D+00
 Coeff-Com: -0.126D+00-0.226D+01 0.335D+00 0.239D+01
 Coeff:      0.590D-04 0.139D-04-0.238D-02-0.559D-02-0.857D-02-0.468D-02
 Coeff:      0.114D+00 0.264D+00-0.227D+00-0.567D+00 0.444D+00 0.659D+00
 Coeff:     -0.126D+00-0.226D+01 0.335D+00 0.239D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=5.17D-02 DE=-8.54D-06 OVMax= 1.22D-02

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  8.81D-01 -5.58D-02  1.10D+00  9.39D-01  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.26353702217     Delta-E=       -0.000013180436 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.26353702217     IErMin=17 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D-05-0.854D-06 0.423D-03 0.200D-02 0.596D-03-0.192D-01
 Coeff-Com:  0.779D-02 0.139D+00 0.165D-02-0.243D+00 0.816D-01 0.198D+00
 Coeff-Com:  0.139D+00-0.728D+00-0.719D+00 0.104D+01 0.110D+01
 Coeff:      0.700D-05-0.854D-06 0.423D-03 0.200D-02 0.596D-03-0.192D-01
 Coeff:      0.779D-02 0.139D+00 0.165D-02-0.243D+00 0.816D-01 0.198D+00
 Coeff:      0.139D+00-0.728D+00-0.719D+00 0.104D+01 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.86D-02 DE=-1.32D-05 OVMax= 7.06D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.91D-05    CP:  8.81D-01 -5.40D-02  1.10D+00  9.39D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.97D+00
 E= -2747.26353988279     Delta-E=       -0.000002860613 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.26353988279     IErMin=18 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.43D-08 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.966D-05-0.248D-05 0.673D-03 0.143D-02 0.111D-02-0.630D-02
 Coeff-Com: -0.142D-01 0.767D-02 0.321D-01 0.402D-04-0.356D-01-0.330D-01
 Coeff-Com:  0.699D-01 0.123D+00-0.268D+00-0.700D-01 0.317D+00 0.873D+00
 Coeff:     -0.966D-05-0.248D-05 0.673D-03 0.143D-02 0.111D-02-0.630D-02
 Coeff:     -0.142D-01 0.767D-02 0.321D-01 0.402D-04-0.356D-01-0.330D-01
 Coeff:      0.699D-01 0.123D+00-0.268D+00-0.700D-01 0.317D+00 0.873D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=5.56D-03 DE=-2.86D-06 OVMax= 1.29D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.59D-06    CP:  8.81D-01 -5.37D-02  1.10D+00  9.38D-01  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  1.19D+00
 E= -2747.26354002279     Delta-E=       -0.000000140004 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.26354002279     IErMin=19 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-08 BMatP= 5.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-05-0.130D-05 0.104D-04-0.258D-03-0.393D-04 0.252D-02
 Coeff-Com: -0.113D-02-0.190D-01-0.176D-02 0.322D-01-0.983D-02-0.295D-01
 Coeff-Com: -0.130D-01 0.127D+00 0.769D-01-0.179D+00-0.139D+00 0.179D+00
 Coeff-Com:  0.975D+00
 Coeff:     -0.386D-05-0.130D-05 0.104D-04-0.258D-03-0.393D-04 0.252D-02
 Coeff:     -0.113D-02-0.190D-01-0.176D-02 0.322D-01-0.983D-02-0.295D-01
 Coeff:     -0.130D-01 0.127D+00 0.769D-01-0.179D+00-0.139D+00 0.179D+00
 Coeff:      0.975D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=1.79D-03 DE=-1.40D-07 OVMax= 3.30D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  8.82D-01 -5.36D-02  1.10D+00  9.38D-01  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  1.23D+00  1.54D+00
 E= -2747.26354005156     Delta-E=       -0.000000028768 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354005156     IErMin=20 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.00D-09 BMatP= 1.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-05 0.513D-06-0.230D-03-0.462D-03-0.193D-03 0.286D-02
 Coeff-Com:  0.545D-02-0.548D-02-0.139D-01 0.471D-02 0.133D-01 0.105D-01
 Coeff-Com: -0.271D-01-0.382D-01 0.717D-01 0.271D-01-0.812D-01-0.218D+00
 Coeff-Com:  0.880D-01 0.116D+01
 Coeff:      0.168D-05 0.513D-06-0.230D-03-0.462D-03-0.193D-03 0.286D-02
 Coeff:      0.545D-02-0.548D-02-0.139D-01 0.471D-02 0.133D-01 0.105D-01
 Coeff:     -0.271D-01-0.382D-01 0.717D-01 0.271D-01-0.812D-01-0.218D+00
 Coeff:      0.880D-01 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.07D-06 MaxDP=7.85D-04 DE=-2.88D-08 OVMax= 1.36D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.26354006999     Delta-E=       -0.000000018425 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354006999     IErMin=20 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-09 BMatP= 8.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-05-0.779D-04 0.227D-03 0.301D-03-0.749D-03 0.441D-03
 Coeff-Com:  0.450D-02-0.478D-03-0.630D-02 0.118D-02 0.934D-02 0.127D-02
 Coeff-Com: -0.337D-01-0.210D-01 0.499D-01 0.452D-01-0.601D-01-0.413D+00
 Coeff-Com: -0.673D-01 0.149D+01
 Coeff:      0.108D-05-0.779D-04 0.227D-03 0.301D-03-0.749D-03 0.441D-03
 Coeff:      0.450D-02-0.478D-03-0.630D-02 0.118D-02 0.934D-02 0.127D-02
 Coeff:     -0.337D-01-0.210D-01 0.499D-01 0.452D-01-0.601D-01-0.413D+00
 Coeff:     -0.673D-01 0.149D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=5.56D-04 DE=-1.84D-08 OVMax= 1.17D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.80D-06    CP:  1.00D+00
 E= -2747.26354008724     Delta-E=       -0.000000017256 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354008724     IErMin=20 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-09 BMatP= 5.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03 0.506D-03 0.222D-03-0.304D-02-0.602D-02 0.259D-02
 Coeff-Com:  0.156D-01 0.139D-02-0.198D-01-0.118D-01 0.347D-01 0.486D-01
 Coeff-Com: -0.804D-01-0.375D-01 0.890D-01 0.215D+00-0.289D+00-0.140D+01
 Coeff-Com:  0.740D+00 0.170D+01
 Coeff:      0.223D-03 0.506D-03 0.222D-03-0.304D-02-0.602D-02 0.259D-02
 Coeff:      0.156D-01 0.139D-02-0.198D-01-0.118D-01 0.347D-01 0.486D-01
 Coeff:     -0.804D-01-0.375D-01 0.890D-01 0.215D+00-0.289D+00-0.140D+01
 Coeff:      0.740D+00 0.170D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=6.87D-06 MaxDP=1.16D-03 DE=-1.73D-08 OVMax= 2.10D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  1.00D+00  2.70D+00
 E= -2747.26354010357     Delta-E=       -0.000000016332 Rises=F Damp=F
 DIIS: error= 3.38D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010357     IErMin=20 ErrMin= 3.38D-07
 ErrMax= 3.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-10 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03-0.168D-03 0.140D-03 0.491D-03-0.295D-03-0.726D-03
 Coeff-Com: -0.314D-03 0.181D-03-0.966D-04 0.227D-02 0.698D-02-0.835D-03
 Coeff-Com: -0.116D-01-0.468D-02 0.236D-01 0.569D-01-0.981D-01-0.261D+00
 Coeff-Com:  0.165D+00 0.112D+01
 Coeff:     -0.110D-03-0.168D-03 0.140D-03 0.491D-03-0.295D-03-0.726D-03
 Coeff:     -0.314D-03 0.181D-03-0.966D-04 0.227D-02 0.698D-02-0.835D-03
 Coeff:     -0.116D-01-0.468D-02 0.236D-01 0.569D-01-0.981D-01-0.261D+00
 Coeff:      0.165D+00 0.112D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=4.29D-04 DE=-1.63D-08 OVMax= 5.77D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.00D+00  3.00D+00  1.32D+00
 E= -2747.26354010481     Delta-E=       -0.000000001240 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010481     IErMin=20 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.29D-11 BMatP= 3.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04 0.249D-03 0.350D-04-0.773D-03-0.234D-03 0.130D-02
 Coeff-Com:  0.400D-03-0.105D-02-0.364D-02-0.891D-03 0.695D-02 0.270D-02
 Coeff-Com: -0.902D-02-0.199D-01 0.521D-01 0.175D+00-0.181D+00-0.232D+00
 Coeff-Com:  0.325D+00 0.885D+00
 Coeff:      0.390D-04 0.249D-03 0.350D-04-0.773D-03-0.234D-03 0.130D-02
 Coeff:      0.400D-03-0.105D-02-0.364D-02-0.891D-03 0.695D-02 0.270D-02
 Coeff:     -0.902D-02-0.199D-01 0.521D-01 0.175D+00-0.181D+00-0.232D+00
 Coeff:      0.325D+00 0.885D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=7.08D-07 MaxDP=1.18D-04 DE=-1.24D-09 OVMax= 1.67D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.13D-07    CP:  1.00D+00  3.00D+00  1.31D+00  1.51D+00
 E= -2747.26354010504     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010504     IErMin=20 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-11 BMatP= 8.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-04 0.179D-05 0.120D-03 0.171D-03-0.224D-03-0.151D-03
 Coeff-Com:  0.325D-03 0.686D-03-0.158D-02-0.200D-02 0.236D-02 0.281D-02
 Coeff-Com: -0.338D-02-0.130D-01 0.170D-01 0.403D-01-0.233D-01-0.187D+00
 Coeff-Com:  0.365D-01 0.113D+01
 Coeff:     -0.329D-04 0.179D-05 0.120D-03 0.171D-03-0.224D-03-0.151D-03
 Coeff:      0.325D-03 0.686D-03-0.158D-02-0.200D-02 0.236D-02 0.281D-02
 Coeff:     -0.338D-02-0.130D-01 0.170D-01 0.403D-01-0.233D-01-0.187D+00
 Coeff:      0.365D-01 0.113D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=5.94D-05 DE=-2.23D-10 OVMax= 8.06D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  3.00D+00  1.34D+00  1.77D+00  1.09D+00
 E= -2747.26354010513     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 8.68D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010513     IErMin=20 ErrMin= 8.68D-08
 ErrMax= 8.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 2.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04 0.742D-04-0.187D-03-0.272D-03 0.288D-03 0.186D-03
 Coeff-Com:  0.252D-03 0.696D-03 0.161D-03-0.175D-02-0.927D-04 0.278D-02
 Coeff-Com: -0.656D-02-0.312D-01 0.234D-01 0.434D-01-0.537D-02-0.175D+00
 Coeff-Com: -0.335D+00 0.148D+01
 Coeff:      0.311D-04 0.742D-04-0.187D-03-0.272D-03 0.288D-03 0.186D-03
 Coeff:      0.252D-03 0.696D-03 0.161D-03-0.175D-02-0.927D-04 0.278D-02
 Coeff:     -0.656D-02-0.312D-01 0.234D-01 0.434D-01-0.537D-02-0.175D+00
 Coeff:     -0.335D+00 0.148D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=4.29D-05 DE=-9.91D-11 OVMax= 6.17D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.26D-08    CP:  1.00D+00  3.00D+00  1.36D+00  1.95D+00  1.08D+00
                    CP:  2.02D+00
 E= -2747.26354010512     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.26354010513     IErMin=20 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.64D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.124D-03-0.639D-04 0.340D-03-0.485D-03-0.120D-02
 Coeff-Com:  0.140D-02 0.257D-02-0.182D-02-0.298D-02 0.192D-02 0.136D-01
 Coeff-Com: -0.363D-02-0.430D-01-0.101D-02 0.184D+00 0.421D-01-0.854D+00
 Coeff-Com: -0.198D+00 0.186D+01
 Coeff:      0.102D-03-0.124D-03-0.639D-04 0.340D-03-0.485D-03-0.120D-02
 Coeff:      0.140D-02 0.257D-02-0.182D-02-0.298D-02 0.192D-02 0.136D-01
 Coeff:     -0.363D-02-0.430D-01-0.101D-02 0.184D+00 0.421D-01-0.854D+00
 Coeff:     -0.198D+00 0.186D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=6.28D-05 DE= 1.73D-11 OVMax= 7.52D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.26D-08    CP:  1.00D+00  3.00D+00  1.36D+00  2.16D+00  9.98D-01
                    CP:  3.00D+00  2.41D+00
 E= -2747.26354010517     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.75D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010517     IErMin=20 ErrMin= 4.75D-08
 ErrMax= 4.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-12 BMatP= 7.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04 0.989D-04 0.279D-04-0.406D-03-0.770D-03 0.650D-03
 Coeff-Com:  0.137D-02-0.437D-03-0.161D-02-0.438D-03 0.129D-01 0.194D-01
 Coeff-Com: -0.411D-01-0.318D-01 0.101D+00 0.152D+00-0.134D+00-0.118D+01
 Coeff-Com:  0.707D+00 0.140D+01
 Coeff:      0.349D-04 0.989D-04 0.279D-04-0.406D-03-0.770D-03 0.650D-03
 Coeff:      0.137D-02-0.437D-03-0.161D-02-0.438D-03 0.129D-01 0.194D-01
 Coeff:     -0.411D-01-0.318D-01 0.101D+00 0.152D+00-0.134D+00-0.118D+01
 Coeff:      0.707D+00 0.140D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=6.88D-05 DE=-5.09D-11 OVMax= 7.83D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.66D-08    CP:  1.00D+00  3.00D+00  1.37D+00  2.39D+00  8.86D-01
                    CP:  3.00D+00  3.00D+00  2.91D+00
 E= -2747.26354010524     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.26354010524     IErMin=20 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-12 BMatP= 3.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-04-0.459D-04 0.239D-03 0.402D-03-0.523D-03-0.608D-03
 Coeff-Com:  0.410D-03 0.590D-03-0.895D-03-0.204D-02 0.508D-02 0.667D-02
 Coeff-Com: -0.479D-02-0.436D-01 0.130D-01 0.262D+00-0.122D+00-0.526D+00
 Coeff-Com:  0.217D+00 0.119D+01
 Coeff:     -0.591D-04-0.459D-04 0.239D-03 0.402D-03-0.523D-03-0.608D-03
 Coeff:      0.410D-03 0.590D-03-0.895D-03-0.204D-02 0.508D-02 0.667D-02
 Coeff:     -0.479D-02-0.436D-01 0.130D-01 0.262D+00-0.122D+00-0.526D+00
 Coeff:      0.217D+00 0.119D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=3.65D-05 DE=-7.64D-11 OVMax= 3.45D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.25D-08    CP:  1.00D+00  3.00D+00  1.38D+00  2.51D+00  7.83D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2747.26354010518     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.26354010524     IErMin=20 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.60D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-04 0.207D-03 0.313D-03-0.699D-03-0.595D-03 0.771D-03
 Coeff-Com:  0.750D-03-0.149D-02-0.602D-02 0.172D-02 0.185D-01 0.953D-03
 Coeff-Com: -0.633D-01-0.314D-01 0.224D+00 0.322D+00-0.552D+00-0.402D+00
 Coeff-Com:  0.553D+00 0.936D+00
 Coeff:     -0.500D-04 0.207D-03 0.313D-03-0.699D-03-0.595D-03 0.771D-03
 Coeff:      0.750D-03-0.149D-02-0.602D-02 0.172D-02 0.185D-01 0.953D-03
 Coeff:     -0.633D-01-0.314D-01 0.224D+00 0.322D+00-0.552D+00-0.402D+00
 Coeff:      0.553D+00 0.936D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=9.10D-08 MaxDP=1.57D-05 DE= 6.09D-11 OVMax= 2.09D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  3.00D+00  1.38D+00  2.57D+00  7.68D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00  1.61D+00
 E= -2747.26354010516     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 8.04D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.26354010524     IErMin=20 ErrMin= 8.04D-09
 ErrMax= 8.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-13 BMatP= 5.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-04 0.590D-05 0.201D-03-0.676D-04-0.156D-03 0.111D-03
 Coeff-Com:  0.617D-03-0.101D-02-0.507D-02 0.270D-02 0.572D-02 0.461D-02
 Coeff-Com: -0.196D-01-0.787D-01 0.161D+00 0.931D-01-0.195D+00-0.357D+00
 Coeff-Com:  0.166D+00 0.122D+01
 Coeff:     -0.533D-04 0.590D-05 0.201D-03-0.676D-04-0.156D-03 0.111D-03
 Coeff:      0.617D-03-0.101D-02-0.507D-02 0.270D-02 0.572D-02 0.461D-02
 Coeff:     -0.196D-01-0.787D-01 0.161D+00 0.931D-01-0.195D+00-0.357D+00
 Coeff:      0.166D+00 0.122D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=9.24D-06 DE= 2.27D-11 OVMax= 1.06D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  1.00D+00  3.00D+00  1.38D+00  2.60D+00  7.51D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.84D+00
                    CP:  8.81D-01
 E= -2747.26354010518     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.02D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.26354010524     IErMin=20 ErrMin= 4.02D-09
 ErrMax= 4.02D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-06 0.457D-04-0.662D-04-0.339D-04 0.109D-03 0.399D-03
 Coeff-Com: -0.364D-03-0.254D-02 0.624D-03 0.293D-02 0.327D-02-0.720D-02
 Coeff-Com: -0.326D-01 0.362D-01 0.595D-01-0.332D-01-0.169D+00-0.583D-01
 Coeff-Com:  0.408D+00 0.792D+00
 Coeff:     -0.772D-06 0.457D-04-0.662D-04-0.339D-04 0.109D-03 0.399D-03
 Coeff:     -0.364D-03-0.254D-02 0.624D-03 0.293D-02 0.327D-02-0.720D-02
 Coeff:     -0.326D-01 0.362D-01 0.595D-01-0.332D-01-0.169D+00-0.583D-01
 Coeff:      0.408D+00 0.792D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=8.84D-09 MaxDP=1.37D-06 DE=-1.91D-11 OVMax= 3.25D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.50D-09    CP:  1.00D+00  3.00D+00  1.38D+00  2.60D+00  7.59D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  1.88D+00
                    CP:  9.78D-01  9.89D-01
 E= -2747.26354010518     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.58D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.26354010524     IErMin=20 ErrMin= 2.58D-09
 ErrMax= 2.58D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-14 BMatP= 3.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-04 0.303D-05-0.504D-04-0.212D-04 0.119D-03 0.358D-03
 Coeff-Com: -0.989D-04-0.128D-02 0.347D-03 0.274D-02 0.186D-02-0.275D-02
 Coeff-Com: -0.323D-01 0.140D-01 0.482D-01 0.276D-01-0.992D-01-0.213D+00
 Coeff-Com:  0.414D+00 0.839D+00
 Coeff:      0.290D-04 0.303D-05-0.504D-04-0.212D-04 0.119D-03 0.358D-03
 Coeff:     -0.989D-04-0.128D-02 0.347D-03 0.274D-02 0.186D-02-0.275D-02
 Coeff:     -0.323D-01 0.140D-01 0.482D-01 0.276D-01-0.992D-01-0.213D+00
 Coeff:      0.414D+00 0.839D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.15D-09 MaxDP=5.96D-07 DE= 3.64D-12 OVMax= 1.57D-07

 Error on total polarization charges =  0.01350
 SCF Done:  E(UBHandHLYP) =  -2747.26354011     A.U. after   33 cycles
            NFock= 33  Conv=0.42D-08     -V/T= 2.0024
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7543 S= 0.5022
 <L.S>= 0.000000000000E+00
 KE= 2.740665862742D+03 PE=-9.724224428607D+03 EE= 2.628708068313D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7543,   after     0.7500
 Leave Link  502 at Sat Jul 31 17:18:58 2021, MaxMem=  4294967296 cpu:      4580.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18575058D+03


 **** Warning!!: The largest beta MO coefficient is  0.18493364D+03

 Leave Link  801 at Sat Jul 31 17:18:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 17:18:59 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 17:18:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 17:23:17 2021, MaxMem=  4294967296 cpu:      4101.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-01 1.47D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.73D-03 7.99D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.52D-05 5.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.81D-07 5.50D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.12D-09 4.62D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.18D-11 3.96D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-13 3.07D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.87D-15 3.04D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.11D-16 1.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.26 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 17:40:43 2021, MaxMem=  4294967296 cpu:     16710.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Sat Jul 31 17:40:52 2021, MaxMem=  4294967296 cpu:       145.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 17:40:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 17:44:23 2021, MaxMem=  4294967296 cpu:      3369.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.47228789D+00 4.25169863D+00 7.20297946D-02
 Polarizability= 1.73683814D+02-3.64231022D+00 1.51726277D+02
                 1.18410911D+00-1.25179614D+00 1.40377511D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002329331    0.000499964   -0.000891617
      2        6          -0.005434287   -0.002346170   -0.002513729
      3        1           0.000288725    0.000798872   -0.000307643
      4        1           0.000064738   -0.000085451    0.000057828
      5        1          -0.000597190   -0.000160011   -0.000037633
      6        6          -0.001731171   -0.000147269    0.001774798
      7        7          -0.014900300   -0.027091481    0.004742890
      8        1          -0.002680709   -0.001098749    0.003714585
      9        1          -0.003982408   -0.000952872   -0.001660572
     10        1           0.005005227    0.003355682    0.000245668
     11        8          -0.001198944    0.001102281   -0.001156963
     12        1          -0.000178048    0.000047897   -0.000162282
     13        8           0.004086394   -0.005725336    0.003793577
     14        1          -0.000453989    0.006079173   -0.001946740
     15        8           0.084890336   -0.050852515   -0.058856783
     16        1          -0.002414733   -0.002092558    0.000113203
     17        6          -0.046261397   -0.042103374   -0.056465777
     18        6           0.047323340   -0.019766228   -0.000090491
     19        6          -0.013169023    0.016118360    0.005710899
     20        8          -0.013786835    0.006050800   -0.004026881
     21        1           0.001247386    0.000270121   -0.000159685
     22        1           0.000019007    0.000769015    0.001007053
     23        7           0.017663887    0.007390129    0.011163100
     24        1           0.001936152    0.001075365   -0.000721435
     25       29          -0.031197148   -0.174094294    0.188682913
     26       17          -0.043365820    0.248660361   -0.166667461
     27        1          -0.042946726    0.031133555   -0.048203203
     28        1           0.059444205    0.003164732    0.122862379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.248660361 RMS     0.049710759
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 17:44:23 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.302365563 RMS     0.033620733
 Search for a local minimum.
 Step number   2 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33621D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.21D-01 DEPred=-1.20D-01 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 4.61D-01 DXNew= 5.0454D-01 1.3836D+00
 Trust test= 1.01D+00 RLast= 4.61D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.593 exceeds DXMaxT=   0.505 but not scaled.
 Quintic linear search produced a step of  1.94567.
 Iteration  1 RMS(Cart)=  0.21217247 RMS(Int)=  0.02533888
 Iteration  2 RMS(Cart)=  0.05114427 RMS(Int)=  0.01110941
 Iteration  3 RMS(Cart)=  0.00362463 RMS(Int)=  0.01078350
 Iteration  4 RMS(Cart)=  0.00037567 RMS(Int)=  0.01078172
 Iteration  5 RMS(Cart)=  0.00004527 RMS(Int)=  0.01078169
 Iteration  6 RMS(Cart)=  0.00000547 RMS(Int)=  0.01078169
 Iteration  7 RMS(Cart)=  0.00000066 RMS(Int)=  0.01078169
 ITry= 1 IFail=0 DXMaxC= 6.84D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88929  -0.00130  -0.00137   0.00000  -0.00137   2.88792
    R2        2.05016  -0.00057  -0.00130   0.00000  -0.00130   2.04886
    R3        2.05305   0.00009   0.00068   0.00000   0.00068   2.05373
    R4        2.04943   0.00015  -0.00028   0.00000  -0.00028   2.04915
    R5        2.86964  -0.00070  -0.00511   0.00000  -0.00511   2.86453
    R6        2.77088   0.00763  -0.00581   0.00000  -0.00581   2.76506
    R7        2.05550   0.00049   0.00032   0.00000   0.00032   2.05582
    R8        2.49091   0.00003  -0.01151   0.00000  -0.01151   2.47940
    R9        2.28212  -0.00156   0.00937   0.00000   0.00937   2.29149
   R10        1.91195  -0.00066  -0.00330   0.00000  -0.00330   1.90865
   R11        1.90779  -0.00127  -0.00134   0.00000  -0.00134   1.90645
   R12        3.83159   0.03160   0.16593   0.00000   0.16593   3.99752
   R13        1.81203   0.00011   0.00107   0.00000   0.00107   1.81309
   R14        2.06759  -0.00609  -0.00594   0.00000  -0.00594   2.06165
   R15        2.27684   0.01597   0.01941   0.00000   0.01941   2.29625
   R16        3.20668   0.10665   0.14118   0.00000   0.14118   3.34785
   R17        2.04912  -0.00045   0.00167   0.00000   0.00167   2.05079
   R18        2.88269   0.02694   0.01096   0.00000   0.01096   2.89366
   R19        2.87962  -0.00387  -0.00949   0.00000  -0.00949   2.87013
   R20        3.01760   0.00825  -0.08005   0.00000  -0.08005   2.93755
   R21        2.48647  -0.01064  -0.01847   0.00000  -0.01847   2.46800
   R22        2.05037   0.00028   0.00156   0.00000   0.00156   2.05193
   R23        2.04672   0.00119   0.00033   0.00000   0.00033   2.04705
   R24        1.81155   0.00030  -0.00023   0.00000  -0.00023   1.81133
   R25        1.94510   0.02078   0.03422   0.00000   0.03422   1.97933
   R26        1.81560   0.10804   0.09224   0.00000   0.09224   1.90784
   R27        3.29589   0.30237   0.28208   0.00000   0.28208   3.57797
    A1        1.96011  -0.00109  -0.00001   0.00000  -0.00001   1.96011
    A2        1.93610   0.00035  -0.00148   0.00000  -0.00148   1.93462
    A3        1.90402   0.00021  -0.00017   0.00000  -0.00017   1.90385
    A4        1.89188   0.00026   0.00040   0.00000   0.00039   1.89228
    A5        1.87443   0.00022   0.00352   0.00000   0.00352   1.87795
    A6        1.89529   0.00008  -0.00218   0.00000  -0.00218   1.89311
    A7        1.94669  -0.00440  -0.01099   0.00000  -0.01103   1.93566
    A8        1.96344  -0.00128   0.01193   0.00000   0.01147   1.97492
    A9        1.90798   0.00012  -0.00051   0.00000  -0.00065   1.90732
   A10        1.90366   0.00373  -0.02611   0.00000  -0.02605   1.87762
   A11        1.86228   0.00145   0.01526   0.00000   0.01544   1.87771
   A12        1.87572   0.00071   0.01174   0.00000   0.01179   1.88751
   A13        2.05381   0.00063   0.02646   0.00000   0.02638   2.08019
   A14        2.14930  -0.00150  -0.02851   0.00000  -0.02859   2.12071
   A15        2.08007   0.00086   0.00210   0.00000   0.00202   2.08209
   A16        1.91346  -0.00892   0.00239   0.00000   0.00255   1.91602
   A17        1.89852   0.00440   0.01772   0.00000   0.01677   1.91529
   A18        2.04200   0.01147  -0.02375   0.00000  -0.02400   2.01800
   A19        1.84757   0.00063   0.00041   0.00000   0.00070   1.84827
   A20        1.82216   0.00409   0.03676   0.00000   0.03713   1.85929
   A21        1.92953  -0.01282  -0.03061   0.00000  -0.03067   1.89886
   A22        1.98512  -0.00006   0.00024   0.00000   0.00024   1.98536
   A23        2.43952  -0.00516  -0.07664   0.00000  -0.07664   2.36288
   A24        1.85285  -0.00707  -0.01976   0.00000  -0.02108   1.83177
   A25        1.91189   0.02175   0.02862   0.00000   0.02751   1.93940
   A26        1.79473   0.00043   0.01380   0.00000   0.01320   1.80793
   A27        1.98695  -0.03354  -0.02175   0.00000  -0.01839   1.96856
   A28        1.62784   0.07372   0.10344   0.00000   0.10402   1.73186
   A29        2.24359  -0.04754  -0.09314   0.00000  -0.09364   2.14995
   A30        2.13829   0.02917  -0.00884   0.00000  -0.00897   2.12932
   A31        2.08765  -0.02751  -0.02983   0.00000  -0.02994   2.05771
   A32        2.05674  -0.00164   0.03809   0.00000   0.03795   2.09469
   A33        1.92682  -0.00569  -0.01261   0.00000  -0.01257   1.91426
   A34        1.86950   0.00090  -0.00128   0.00000  -0.00123   1.86826
   A35        1.91099   0.00064   0.00018   0.00000   0.00022   1.91121
   A36        1.91403   0.00210   0.00900   0.00000   0.00897   1.92299
   A37        1.93891   0.00355   0.00814   0.00000   0.00811   1.94702
   A38        1.90213  -0.00155  -0.00369   0.00000  -0.00379   1.89834
   A39        1.99056  -0.00221  -0.00971   0.00000  -0.00971   1.98085
   A40        1.91173   0.04361   0.05937   0.00000   0.03485   1.94657
   A41        1.11822   0.07510   0.31122   0.00000   0.35064   1.46886
   A42        1.05791   0.02365   0.05107   0.00000   0.14154   1.19945
   A43        1.91592   0.00313  -0.21268   0.00000  -0.20870   1.70721
   A44        1.80012   0.01934   0.12912   0.00000   0.12535   1.92547
   A45        1.82115  -0.00457  -0.03538   0.00000  -0.02137   1.79977
    D1        1.08268  -0.00064   0.00669   0.00000   0.00674   1.08942
    D2       -3.05492   0.00001  -0.02701   0.00000  -0.02706  -3.08197
    D3       -0.97257   0.00016  -0.00518   0.00000  -0.00519  -0.97777
    D4       -1.03747  -0.00045   0.00724   0.00000   0.00730  -1.03017
    D5        1.10812   0.00019  -0.02646   0.00000  -0.02650   1.08163
    D6       -3.09272   0.00034  -0.00462   0.00000  -0.00463  -3.09735
    D7       -3.12450  -0.00090   0.01095   0.00000   0.01101  -3.11349
    D8       -0.97891  -0.00026  -0.02275   0.00000  -0.02279  -1.00170
    D9        1.10343  -0.00011  -0.00091   0.00000  -0.00092   1.10251
   D10       -1.01027  -0.00225  -0.04874   0.00000  -0.04857  -1.05883
   D11        2.12928  -0.00481  -0.06824   0.00000  -0.06793   2.06135
   D12        3.09356  -0.00023  -0.03716   0.00000  -0.03748   3.05608
   D13       -0.05009  -0.00279  -0.05666   0.00000  -0.05684  -0.10692
   D14        1.07231  -0.00369  -0.04606   0.00000  -0.04612   1.02619
   D15       -2.07133  -0.00625  -0.06556   0.00000  -0.06548  -2.13681
   D16        0.25636   0.00088  -0.02075   0.00000  -0.02072   0.23564
   D17        2.26912  -0.00078  -0.00921   0.00000  -0.00897   2.26015
   D18       -1.81296  -0.00543  -0.05481   0.00000  -0.05483  -1.86779
   D19        2.42590  -0.00295  -0.04589   0.00000  -0.04594   2.37995
   D20       -1.84453  -0.00461  -0.03436   0.00000  -0.03419  -1.87872
   D21        0.35658  -0.00926  -0.07996   0.00000  -0.08005   0.27653
   D22       -1.84468   0.00104  -0.03496   0.00000  -0.03511  -1.87979
   D23        0.16808  -0.00062  -0.02342   0.00000  -0.02336   0.14472
   D24        2.36919  -0.00528  -0.06902   0.00000  -0.06922   2.29997
   D25       -0.04224  -0.00141  -0.03082   0.00000  -0.03103  -0.07327
   D26        3.10132   0.00105  -0.01227   0.00000  -0.01206   3.08925
   D27        2.45494  -0.00880   0.05166   0.00000   0.05593   2.51087
   D28       -1.89533  -0.00362  -0.00128   0.00000  -0.00658  -1.90190
   D29        0.33710  -0.00749   0.03518   0.00000   0.03985   0.37695
   D30        2.27002  -0.00231  -0.01776   0.00000  -0.02266   2.24737
   D31       -1.64258  -0.00468   0.02871   0.00000   0.03412  -1.60846
   D32        0.29034   0.00050  -0.02423   0.00000  -0.02839   0.26195
   D33       -0.27117   0.00683   0.10965   0.00000   0.10913  -0.16204
   D34        2.83549   0.00751   0.08537   0.00000   0.08589   2.92139
   D35       -2.23854   0.01633   0.19523   0.00000   0.20230  -2.03624
   D36        2.12559  -0.00474   0.15491   0.00000   0.14784   2.27342
   D37        1.96256   0.00829  -0.02745   0.00000  -0.02818   1.93437
   D38       -1.14469   0.00813  -0.00277   0.00000  -0.00316  -1.14785
   D39       -2.21598   0.01051  -0.01851   0.00000  -0.01901  -2.23499
   D40        0.95996   0.01035   0.00617   0.00000   0.00602   0.96598
   D41        0.14101  -0.01435  -0.07209   0.00000  -0.07138   0.06963
   D42       -2.96623  -0.01451  -0.04741   0.00000  -0.04635  -3.01259
   D43        0.93744   0.00149   0.00717   0.00000   0.00689   0.94433
   D44       -1.11847   0.00253   0.01079   0.00000   0.01055  -1.10793
   D45        3.06094   0.00081   0.00432   0.00000   0.00401   3.06495
   D46       -1.13377   0.01697   0.02614   0.00000   0.02670  -1.10706
   D47        3.09350   0.01800   0.02976   0.00000   0.03036   3.12386
   D48        0.98974   0.01628   0.02329   0.00000   0.02382   1.01356
   D49        3.13207  -0.01895  -0.03009   0.00000  -0.03038   3.10169
   D50        1.07615  -0.01791  -0.02647   0.00000  -0.02672   1.04943
   D51       -1.02762  -0.01963  -0.03294   0.00000  -0.03326  -1.06088
   D52        2.33337   0.02535   0.19696   0.00000   0.16928   2.50265
   D53        1.61285  -0.04373  -0.26008   0.00000  -0.23376   1.37909
   D54       -2.07545   0.03701   0.20327   0.00000   0.17900  -1.89645
   D55       -2.79597  -0.03206  -0.25377   0.00000  -0.22403  -3.02000
   D56        0.09363   0.03431   0.22258   0.00000   0.19351   0.28714
   D57       -0.62689  -0.03476  -0.23446   0.00000  -0.20952  -0.83641
   D58       -3.10644  -0.00080   0.00881   0.00000   0.00879  -3.09765
   D59        0.00184   0.00049  -0.01488   0.00000  -0.01487  -0.01303
         Item               Value     Threshold  Converged?
 Maximum Force            0.302366     0.000450     NO 
 RMS     Force            0.033621     0.000300     NO 
 Maximum Displacement     0.684172     0.001800     NO 
 RMS     Displacement     0.244221     0.001200     NO 
 Predicted change in Energy=-1.835518D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 17:44:24 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.604206   -1.509086    0.524910
      2          6           0       -2.845143   -0.238723   -0.289700
      3          1           0       -3.412588   -1.712964    1.218065
      4          1           0       -1.678117   -1.436920    1.089051
      5          1           0       -2.530172   -2.354421   -0.150198
      6          6           0       -2.916200    0.977151    0.612730
      7          7           0       -1.804068    0.011354   -1.286997
      8          1           0       -3.798288   -0.319607   -0.807856
      9          1           0       -1.235958   -0.815670   -1.402799
     10          1           0       -2.227918    0.183596   -2.186144
     11          8           0       -3.847595    1.035896    1.534958
     12          1           0       -4.461732    0.299133    1.511453
     13          8           0       -2.118923    1.885657    0.515930
     14          1           0        2.483048   -0.136606    0.877594
     15          8           0        0.994834    0.874575   -1.518949
     16          1           0        4.613348    0.794322    0.076335
     17          6           0        2.489871    0.827372    0.366780
     18          6           0        2.065874    0.515538   -1.071182
     19          6           0        3.858856    1.480099    0.448064
     20          8           0        2.835043   -0.211899   -1.835952
     21          1           0        4.108920    1.698461    1.481905
     22          1           0        3.645593   -0.491404   -1.407430
     23          7           0        1.188467    1.514877    0.866890
     24          1           0        3.895149    2.400971   -0.121242
     25         29           0       -0.475563    1.597032   -0.844723
     26         17           0       -0.798964    3.065950   -1.994758
     27          1           0        1.323647    2.545369    0.996845
     28          1           0        1.732918    1.711508    1.694039
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528222   0.000000
     3  H    1.084210   2.183743   0.000000
     4  H    1.086787   2.167621   1.761032   0.000000
     5  H    1.084363   2.143560   1.749933   1.761688   0.000000
     6  C    2.507275   1.515842   2.801705   2.754536   3.439542
     7  N    2.496991   1.463208   3.440340   2.785492   2.723313
     8  H    2.148710   1.087893   2.488888   3.056431   2.486182
     9  H    2.463532   2.039935   3.523036   2.605912   2.368914
    10  H    3.218164   2.038583   4.072962   3.695302   3.267716
    11  O    3.007183   2.441094   2.801051   3.319682   4.008691
    12  H    2.773685   2.479274   2.288082   3.307691   3.678772
    13  O    3.429265   2.385251   3.888012   3.400337   4.311741
    14  H    5.280932   5.455514   6.112229   4.364725   5.577404
    15  O    4.776221   4.182811   5.797583   4.391963   4.972481
    16  H    7.589466   7.538584   8.485615   6.751782   7.809979
    17  C    5.606574   5.479955   6.482053   4.798001   5.965896
    18  C    5.334441   5.029683   6.341957   4.743012   5.496228
    19  C    7.121257   6.960046   7.978875   6.291099   7.475369
    20  O    6.069745   5.886946   7.114289   5.515880   6.018115
    21  H    7.501351   7.433052   8.263202   6.593538   7.947777
    22  H    6.620393   6.591117   7.629112   5.955527   6.572027
    23  N    4.862682   4.547837   5.631339   4.120651   5.462070
    24  H    7.612337   7.240711   8.492421   6.874264   7.993706
    25  Cu   4.006867   3.048435   4.882343   3.793479   4.507523
    26  Cl   5.526173   4.244401   6.323866   5.527986   5.981631
    27  H    5.664747   5.175439   6.372931   4.987756   6.338420
    28  H    5.527181   5.356983   6.199176   4.681214   6.173081
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.403864   0.000000
     8  H    2.116063   2.077504   0.000000
     9  H    3.178015   1.010014   2.676858   0.000000
    10  H    2.989508   1.008852   2.149175   1.611256   0.000000
    11  O    1.312041   3.631682   2.707138   4.345039   4.146851
    12  H    1.912089   3.870054   2.490420   4.487903   4.321516
    13  O    1.212602   2.619673   3.071785   3.429040   3.195324
    14  H    5.519283   4.804863   6.506106   4.415012   5.628697
    15  O    4.455419   2.938163   4.990565   2.801224   3.362845
    16  H    7.550843   6.607188   8.531016   6.244541   7.231508
    17  C    5.413735   4.673198   6.498944   4.439910   5.402722
    18  C    5.279176   3.908610   5.929182   3.575498   4.448593
    19  C    6.795693   6.102159   7.965433   5.886712   6.757868
    20  O    6.362914   4.676809   6.713394   4.138262   5.090445
    21  H    7.115340   6.743632   8.475821   6.573439   7.476959
    22  H    7.021027   5.474128   7.469964   4.892311   5.963233
    23  N    4.147533   3.981843   5.571160   4.057188   4.771269
    24  H    6.997174   6.288905   8.189136   6.190107   6.831729
    25  Cu   2.909489   2.115397   3.836060   2.590518   2.620679
    26  Cl   3.955346   3.292676   4.676182   3.950741   3.222810
    27  H    4.536865   4.628149   6.139971   4.858648   5.321936
    28  H    4.829369   4.928221   6.401495   4.979083   5.751396
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959446   0.000000
    13  O    2.179178   2.999480   0.000000
    14  H    6.471779   6.987247   5.039691   0.000000
    15  O    5.727258   6.268061   3.854672   2.996780   0.000000
    16  H    8.589149   9.201188   6.834305   2.459028   3.955378
    17  C    6.447604   7.064991   4.731088   1.090977   2.406936
    18  C    6.483197   7.023281   4.680670   2.096915   1.215126
    19  C    7.795385   8.470989   5.991905   2.165890   3.526815
    20  O    7.587995   8.044203   5.871360   2.737317   2.160390
    21  H    7.984230   8.684185   6.305092   2.525099   4.402437
    22  H    8.193787   8.652950   6.525287   2.588190   2.984101
    23  N    5.102710   5.815346   3.346562   2.098441   2.477843
    24  H    8.034706   8.770454   6.069645   3.070993   3.563046
    25  Cu   4.165135   4.808913   2.152977   3.837351   1.771607
    26  Cl   5.086665   5.776215   3.072285   5.410950   2.871625
    27  H    5.413853   6.227439   3.538048   2.924282   3.037909
    28  H    5.623511   6.356243   4.031742   2.155181   3.401252
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.143503   0.000000
    18  C    2.807870   1.531257   0.000000
    19  C    1.085233   1.518808   2.540328   0.000000
    20  O    2.798515   2.459930   1.306009   3.021221   0.000000
    21  H    1.745722   2.150261   3.477297   1.085837   4.034900
    22  H    2.188880   2.494531   1.903289   2.715725   0.958512
    23  N    3.588034   1.554486   2.350455   2.703257   3.605318
    24  H    1.770923   2.165452   2.793472   1.083250   3.300173
    25  Cu   5.233518   3.294529   2.771248   4.524617   3.900626
    26  Cl   6.224375   4.626504   3.945237   5.493414   4.896481
    27  H    3.838703   2.169925   2.991295   2.804148   4.232208
    28  H    3.428567   1.765302   3.031113   2.474998   4.168334
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.654920   0.000000
    23  N    2.990150   3.903225   0.000000
    24  H    1.763320   3.175278   3.014580   0.000000
    25  Cu   5.142079   4.654260   2.388590   4.502540   0.000000
    26  Cl   6.168026   5.723095   3.813757   5.097741   1.893381
    27  H    2.951319   4.515968   1.047414   2.807774   2.743697
    28  H    2.385489   4.257964   1.009587   2.906174   3.366869
                   26         27         28
    26  Cl   0.000000
    27  H    3.704885   0.000000
    28  H    4.674630   1.161424   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.52D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.617592    2.314790   -0.794010
      2          6           0        2.624003    0.786681   -0.776547
      3          1           0        3.533714    2.734744   -0.394174
      4          1           0        1.781651    2.704608   -0.219249
      5          1           0        2.519631    2.657212   -1.818213
      6          6           0        2.719924    0.262373    0.642493
      7          7           0        1.429907    0.199327   -1.384929
      8          1           0        3.494117    0.424858   -1.320144
      9          1           0        0.925665    0.906696   -1.900194
     10          1           0        1.700392   -0.496630   -2.063357
     11          8           0        3.767860    0.571008    1.369149
     12          1           0        4.434089    1.071500    0.893563
     13          8           0        1.840533   -0.416934    1.127897
     14          1           0       -2.463260    2.158966    0.637392
     15          8           0       -1.437498   -0.207007   -0.889264
     16          1           0       -4.761438    1.284318    0.650991
     17          6           0       -2.629493    1.086978    0.753323
     18          6           0       -2.395540    0.497862   -0.640577
     19          6           0       -4.023599    0.803756    1.285330
     20          8           0       -3.201898    0.801594   -1.622002
     21          1           0       -4.137325    1.223668    2.280209
     22          1           0       -3.913085    1.390157   -1.364025
     23          7           0       -1.334100    0.590289    1.454523
     24          1           0       -4.223678   -0.259875    1.331029
     25         29           0        0.046900   -0.664060   -0.037057
     26         17           0        0.067903   -2.550957   -0.192202
     27          1           0       -1.538547   -0.168747    2.146723
     28          1           0       -1.766319    0.961319    2.288064
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7687078      0.3318473      0.2996010
 Leave Link  202 at Sat Jul 31 17:44:24 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1588.1308556924 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2209
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    297.635 Ang**2
 GePol: Cavity volume                                =    303.065 Ang**3
 Leave Link  301 at Sat Jul 31 17:44:24 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.00D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 17:44:25 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 17:44:25 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991507    0.129593   -0.009880   -0.004607 Ang=  14.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7555 S= 0.5027
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.93948386415    
 Leave Link  401 at Sat Jul 31 17:44:28 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14639043.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2207.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1379    625.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2207.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.40D-09 for   1944   1851.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.22D-15 for    319.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.51D-15 for   1718    942.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    311.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.02D-16 for   2165   1647.
 E= -2747.31271646644    
 DIIS: error= 1.68D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.31271646644     IErMin= 1 ErrMin= 1.68D-02
 ErrMax= 1.68D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D+00 BMatP= 1.16D+00
 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.91D-02 MaxDP=1.46D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.51D-02    CP:  1.65D+00
 E= -2745.69469093780     Delta-E=        1.618025528641 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.65D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.31271646644     IErMin= 1 ErrMin= 1.68D-02
 ErrMax= 7.65D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D+01 BMatP= 1.16D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.939D+00 0.613D-01
 Coeff:      0.939D+00 0.613D-01
 Gap=     0.488 Goal=   None    Shift=    0.000
 Gap=     0.220 Goal=   None    Shift=    0.000
 RMSDP=1.47D-01 MaxDP=2.64D+01 DE= 1.62D+00 OVMax= 2.97D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.05D-02    CP:  9.19D-01  2.14D-02
 E= -2747.41026784689     Delta-E=       -1.715576909094 Rises=F Damp=F
 DIIS: error= 1.13D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.41026784689     IErMin= 3 ErrMin= 1.13D-02
 ErrMax= 1.13D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-01 BMatP= 1.16D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-01 0.956D-01 0.869D+00
 Coeff:      0.357D-01 0.956D-01 0.869D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=7.66D-03 MaxDP=1.41D+00 DE=-1.72D+00 OVMax= 5.30D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.96D-03    CP:  8.94D-01  1.16D-01  8.36D-01
 E= -2747.43727174764     Delta-E=       -0.027003900749 Rises=F Damp=F
 DIIS: error= 2.19D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.43727174764     IErMin= 4 ErrMin= 2.19D-03
 ErrMax= 2.19D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-02 BMatP= 2.56D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-02 0.119D-01 0.232D+00 0.765D+00
 Coeff:     -0.899D-02 0.119D-01 0.232D+00 0.765D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.85D-03 MaxDP=3.12D-01 DE=-2.70D-02 OVMax= 1.28D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.78D-04    CP:  8.84D-01  9.41D-02  8.58D-01  9.07D-01
 E= -2747.43937835116     Delta-E=       -0.002106603519 Rises=F Damp=F
 DIIS: error= 9.72D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.43937835116     IErMin= 5 ErrMin= 9.72D-04
 ErrMax= 9.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-03 BMatP= 1.75D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-02-0.415D-02 0.588D-01 0.366D+00 0.584D+00
 Coeff:     -0.467D-02-0.415D-02 0.588D-01 0.366D+00 0.584D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.90D-04 MaxDP=6.19D-02 DE=-2.11D-03 OVMax= 1.04D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.94D-04    CP:  8.85D-01  9.03D-02  8.67D-01  9.06D-01  1.09D+00
 E= -2747.44042415988     Delta-E=       -0.001045808720 Rises=F Damp=F
 DIIS: error= 4.89D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.44042415988     IErMin= 6 ErrMin= 4.89D-04
 ErrMax= 4.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-04 BMatP= 4.84D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02-0.289D-02 0.171D-01 0.569D-02 0.160D+00 0.821D+00
 Coeff:     -0.160D-02-0.289D-02 0.171D-01 0.569D-02 0.160D+00 0.821D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.75D-04 MaxDP=8.82D-02 DE=-1.05D-03 OVMax= 1.05D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.37D-04    CP:  8.87D-01  8.44D-02  8.78D-01  8.71D-01  1.28D+00
                    CP:  1.55D+00
 E= -2747.44073522274     Delta-E=       -0.000311062862 Rises=F Damp=F
 DIIS: error= 4.19D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.44073522274     IErMin= 7 ErrMin= 4.19D-04
 ErrMax= 4.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-04 BMatP= 7.27D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.376D-03-0.187D-03 0.307D-03-0.116D+00-0.122D+00 0.266D+00
 Coeff-Com:  0.970D+00
 Coeff:      0.376D-03-0.187D-03 0.307D-03-0.116D+00-0.122D+00 0.266D+00
 Coeff:      0.970D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.10D-04 MaxDP=8.53D-02 DE=-3.11D-04 OVMax= 1.29D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  8.87D-01  7.91D-02  8.85D-01  8.46D-01  1.47D+00
                    CP:  2.15D+00  1.74D+00
 E= -2747.44097965962     Delta-E=       -0.000244436879 Rises=F Damp=F
 DIIS: error= 3.96D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.44097965962     IErMin= 8 ErrMin= 3.96D-04
 ErrMax= 3.96D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.31D-05 BMatP= 2.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-03 0.155D-03-0.167D-02-0.193D-01-0.402D-01-0.100D+00
 Coeff-Com:  0.167D+00 0.994D+00
 Coeff:      0.321D-03 0.155D-03-0.167D-02-0.193D-01-0.402D-01-0.100D+00
 Coeff:      0.167D+00 0.994D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=4.73D-02 DE=-2.44D-04 OVMax= 1.04D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.58D-05    CP:  8.87D-01  7.84D-02  8.84D-01  8.48D-01  1.58D+00
                    CP:  2.49D+00  2.14D+00  1.95D+00
 E= -2747.44114737974     Delta-E=       -0.000167720119 Rises=F Damp=F
 DIIS: error= 3.75D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.44114737974     IErMin= 9 ErrMin= 3.75D-04
 ErrMax= 3.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-05 BMatP= 8.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-04-0.405D-04 0.215D-02 0.379D-01 0.408D-01-0.117D+00
 Coeff-Com: -0.385D+00 0.259D+00 0.116D+01
 Coeff:     -0.588D-04-0.405D-04 0.215D-02 0.379D-01 0.408D-01-0.117D+00
 Coeff:     -0.385D+00 0.259D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.01D-04 MaxDP=6.29D-02 DE=-1.68D-04 OVMax= 1.25D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.81D-05    CP:  8.88D-01  7.80D-02  8.82D-01  8.50D-01  1.71D+00
                    CP:  2.87D+00  2.69D+00  3.00D+00  2.21D+00
 E= -2747.44134082459     Delta-E=       -0.000193444850 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.44134082459     IErMin=10 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.45D-05 BMatP= 7.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-03-0.531D-03 0.615D-02 0.108D-01 0.475D-01 0.197D+00
 Coeff-Com: -0.193D+00-0.143D+01-0.144D+00 0.251D+01
 Coeff:     -0.474D-03-0.531D-03 0.615D-02 0.108D-01 0.475D-01 0.197D+00
 Coeff:     -0.193D+00-0.143D+01-0.144D+00 0.251D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.86D-04 MaxDP=1.67D-01 DE=-1.93D-04 OVMax= 3.14D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.72D-04    CP:  8.90D-01  7.79D-02  8.76D-01  8.54D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.44174946618     Delta-E=       -0.000408641596 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.44174946618     IErMin=11 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-05 BMatP= 5.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-03-0.465D-03 0.320D-03-0.943D-02 0.131D-01 0.181D+00
 Coeff-Com:  0.233D+00-0.621D+00-0.111D+01 0.758D+00 0.156D+01
 Coeff:     -0.456D-03-0.465D-03 0.320D-03-0.943D-02 0.131D-01 0.181D+00
 Coeff:      0.233D+00-0.621D+00-0.111D+01 0.758D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.97D-04 MaxDP=1.48D-01 DE=-4.09D-04 OVMax= 3.06D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  8.91D-01  7.95D-02  8.64D-01  8.74D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00
 E= -2747.44201639561     Delta-E=       -0.000266929424 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.44201639561     IErMin=12 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 3.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-03-0.137D-03-0.675D-03-0.408D-02-0.247D-03 0.378D-01
 Coeff-Com:  0.181D+00 0.192D+00-0.587D+00-0.527D+00 0.847D+00 0.862D+00
 Coeff:     -0.198D-03-0.137D-03-0.675D-03-0.408D-02-0.247D-03 0.378D-01
 Coeff:      0.181D+00 0.192D+00-0.587D+00-0.527D+00 0.847D+00 0.862D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-04 MaxDP=7.23D-02 DE=-2.67D-04 OVMax= 1.43D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.49D-05    CP:  8.91D-01  8.05D-02  8.58D-01  8.80D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.59D+00
 E= -2747.44209544844     Delta-E=       -0.000079052833 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.44209544844     IErMin=13 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.49D-06 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-04-0.310D-04 0.141D-02 0.135D-01 0.140D-01-0.474D-01
 Coeff-Com: -0.101D+00 0.213D+00 0.270D+00-0.278D+00-0.406D+00 0.559D-01
 Coeff-Com:  0.126D+01
 Coeff:     -0.714D-04-0.310D-04 0.141D-02 0.135D-01 0.140D-01-0.474D-01
 Coeff:     -0.101D+00 0.213D+00 0.270D+00-0.278D+00-0.406D+00 0.559D-01
 Coeff:      0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.59D-04 MaxDP=4.07D-02 DE=-7.91D-05 OVMax= 7.49D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.91D-05    CP:  8.91D-01  8.10D-02  8.53D-01  8.83D-01  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  2.39D+00
 E= -2747.44212866429     Delta-E=       -0.000033215851 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.44212866429     IErMin=14 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-06 BMatP= 7.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.213D-04 0.967D-03 0.397D-02 0.725D-02 0.118D-02
 Coeff-Com: -0.876D-01-0.147D+00 0.198D+00 0.261D+00-0.367D+00-0.408D+00
 Coeff-Com:  0.527D+00 0.101D+01
 Coeff:     -0.105D-04-0.213D-04 0.967D-03 0.397D-02 0.725D-02 0.118D-02
 Coeff:     -0.876D-01-0.147D+00 0.198D+00 0.261D+00-0.367D+00-0.408D+00
 Coeff:      0.527D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.37D-04 MaxDP=3.97D-02 DE=-3.32D-05 OVMax= 7.70D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.61D-05    CP:  8.91D-01  8.12D-02  8.48D-01  8.86D-01  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.45D+00  3.00D+00  3.00D+00
 E= -2747.44214932374     Delta-E=       -0.000020659445 Rises=F Damp=F
 DIIS: error= 8.13D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.44214932374     IErMin=15 ErrMin= 8.13D-05
 ErrMax= 8.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-06 BMatP= 4.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.937D-05-0.563D-05 0.379D-03-0.516D-03-0.484D-03 0.508D-02
 Coeff-Com: -0.662D-02-0.265D-01 0.895D-02 0.626D-01 0.668D-02-0.750D-01
 Coeff-Com: -0.227D+00 0.279D-01 0.122D+01
 Coeff:      0.937D-05-0.563D-05 0.379D-03-0.516D-03-0.484D-03 0.508D-02
 Coeff:     -0.662D-02-0.265D-01 0.895D-02 0.626D-01 0.668D-02-0.750D-01
 Coeff:     -0.227D+00 0.279D-01 0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.31D-02 DE=-2.07D-05 OVMax= 3.51D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.28D-05    CP:  8.91D-01  8.12D-02  8.46D-01  8.85D-01  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.44215820059     Delta-E=       -0.000008876857 Rises=F Damp=F
 DIIS: error= 7.09D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.44215820059     IErMin=16 ErrMin= 7.09D-05
 ErrMax= 7.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-06 BMatP= 2.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-04 0.627D-05-0.665D-03-0.185D-02-0.583D-02-0.128D-01
 Coeff-Com:  0.672D-01 0.230D+00-0.117D+00-0.380D+00 0.304D+00 0.440D+00
 Coeff-Com: -0.441D+00-0.124D+01 0.173D+00 0.199D+01
 Coeff:      0.306D-04 0.627D-05-0.665D-03-0.185D-02-0.583D-02-0.128D-01
 Coeff:      0.672D-01 0.230D+00-0.117D+00-0.380D+00 0.304D+00 0.440D+00
 Coeff:     -0.441D+00-0.124D+01 0.173D+00 0.199D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=2.57D-02 DE=-8.88D-06 OVMax= 6.30D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.68D-05    CP:  8.91D-01  8.12D-02  8.41D-01  8.83D-01  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  2.77D+00
 E= -2747.44217185535     Delta-E=       -0.000013654757 Rises=F Damp=F
 DIIS: error= 4.90D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.44217185535     IErMin=17 ErrMin= 4.90D-05
 ErrMax= 4.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-04 0.313D-04-0.106D-02 0.867D-03-0.362D-02-0.374D-01
 Coeff-Com:  0.226D-01 0.264D+00 0.329D-01-0.457D+00 0.518D-01 0.397D+00
 Coeff-Com:  0.366D+00-0.917D+00-0.148D+01 0.789D+00 0.197D+01
 Coeff:      0.510D-04 0.313D-04-0.106D-02 0.867D-03-0.362D-02-0.374D-01
 Coeff:      0.226D-01 0.264D+00 0.329D-01-0.457D+00 0.518D-01 0.397D+00
 Coeff:      0.366D+00-0.917D+00-0.148D+01 0.789D+00 0.197D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=3.91D-02 DE=-1.37D-05 OVMax= 1.00D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.14D-04    CP:  8.90D-01  8.07D-02  8.35D-01  8.78D-01  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.44218459089     Delta-E=       -0.000012735536 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.44218459089     IErMin=18 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-05 0.739D-05 0.226D-03 0.190D-02 0.172D-02-0.111D-01
 Coeff-Com: -0.314D-01 0.336D-02 0.776D-01 0.648D-02-0.125D+00-0.727D-01
 Coeff-Com:  0.329D+00 0.235D+00-0.550D+00-0.602D+00 0.621D+00 0.112D+01
 Coeff:      0.273D-05 0.739D-05 0.226D-03 0.190D-02 0.172D-02-0.111D-01
 Coeff:     -0.314D-01 0.336D-02 0.776D-01 0.648D-02-0.125D+00-0.727D-01
 Coeff:      0.329D+00 0.235D+00-0.550D+00-0.602D+00 0.621D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.73D-02 DE=-1.27D-05 OVMax= 4.30D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  8.90D-01  8.05D-02  8.32D-01  8.75D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00
 E= -2747.44218633705     Delta-E=       -0.000001746161 Rises=F Damp=F
 DIIS: error= 7.40D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.44218633705     IErMin=19 ErrMin= 7.40D-06
 ErrMax= 7.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-08 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.659D-05-0.507D-05 0.319D-03 0.446D-03 0.875D-03 0.204D-02
 Coeff-Com: -0.118D-01-0.308D-01 0.159D-01 0.651D-01-0.377D-01-0.726D-01
 Coeff-Com:  0.157D-01 0.163D+00 0.222D-01-0.184D+00-0.721D-01 0.268D+00
 Coeff-Com:  0.856D+00
 Coeff:     -0.659D-05-0.507D-05 0.319D-03 0.446D-03 0.875D-03 0.204D-02
 Coeff:     -0.118D-01-0.308D-01 0.159D-01 0.651D-01-0.377D-01-0.726D-01
 Coeff:      0.157D-01 0.163D+00 0.222D-01-0.184D+00-0.721D-01 0.268D+00
 Coeff:      0.856D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.57D-03 DE=-1.75D-06 OVMax= 2.87D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.54D-06    CP:  8.90D-01  8.05D-02  8.31D-01  8.75D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00  1.13D+00
 E= -2747.44218639535     Delta-E=       -0.000000058303 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218639535     IErMin=20 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-08 BMatP= 4.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-06-0.416D-06-0.404D-04-0.335D-03-0.304D-03 0.208D-02
 Coeff-Com:  0.490D-02-0.291D-02-0.126D-01 0.185D-02 0.156D-01 0.899D-02
 Coeff-Com: -0.385D-01-0.190D-01 0.693D-01 0.620D-01-0.862D-01-0.151D+00
 Coeff-Com:  0.115D+00 0.103D+01
 Coeff:     -0.735D-06-0.416D-06-0.404D-04-0.335D-03-0.304D-03 0.208D-02
 Coeff:      0.490D-02-0.291D-02-0.126D-01 0.185D-02 0.156D-01 0.899D-02
 Coeff:     -0.385D-01-0.190D-01 0.693D-01 0.620D-01-0.862D-01-0.151D+00
 Coeff:      0.115D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=3.52D-04 DE=-5.83D-08 OVMax= 1.71D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.44218642573     Delta-E=       -0.000000030374 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218642573     IErMin=20 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-08 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.131D-03-0.147D-03-0.240D-03-0.119D-03 0.400D-02
 Coeff-Com:  0.714D-02-0.659D-02-0.164D-01 0.127D-01 0.218D-01-0.114D-01
 Coeff-Com: -0.484D-01 0.590D-02 0.599D-01 0.817D-02-0.106D+00-0.203D+00
 Coeff-Com:  0.322D+00 0.951D+00
 Coeff:      0.111D-05-0.131D-03-0.147D-03-0.240D-03-0.119D-03 0.400D-02
 Coeff:      0.714D-02-0.659D-02-0.164D-01 0.127D-01 0.218D-01-0.114D-01
 Coeff:     -0.484D-01 0.590D-02 0.599D-01 0.817D-02-0.106D+00-0.203D+00
 Coeff:      0.322D+00 0.951D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=1.50D-04 DE=-3.04D-08 OVMax= 1.19D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.00D+00
 E= -2747.44218644878     Delta-E=       -0.000000023056 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218644878     IErMin=20 ErrMin= 4.10D-06
 ErrMax= 4.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-09 BMatP= 1.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03 0.342D-03 0.347D-03-0.927D-03-0.678D-02-0.761D-02
 Coeff-Com:  0.126D-01 0.194D-01-0.181D-01-0.242D-01 0.229D-01 0.442D-01
 Coeff-Com: -0.472D-01-0.778D-01 0.574D-01 0.196D+00 0.226D-01-0.127D+01
 Coeff-Com: -0.650D+00 0.272D+01
 Coeff:      0.132D-03 0.342D-03 0.347D-03-0.927D-03-0.678D-02-0.761D-02
 Coeff:      0.126D-01 0.194D-01-0.181D-01-0.242D-01 0.229D-01 0.442D-01
 Coeff:     -0.472D-01-0.778D-01 0.574D-01 0.196D+00 0.226D-01-0.127D+01
 Coeff:     -0.650D+00 0.272D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.12D-06 MaxDP=5.53D-04 DE=-2.31D-08 OVMax= 3.11D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.46D-06    CP:  1.00D+00  2.50D+00
 E= -2747.44218650079     Delta-E=       -0.000000052006 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218650079     IErMin=20 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-09 BMatP= 8.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.202D-03-0.216D-03-0.130D-03 0.141D-03 0.326D-03
 Coeff-Com:  0.900D-03-0.374D-02-0.407D-02 0.133D-01 0.217D-01-0.177D-01
 Coeff-Com: -0.380D-01 0.122D-01 0.660D-01 0.762D-01-0.422D+00-0.809D+00
 Coeff-Com:  0.435D+00 0.167D+01
 Coeff:     -0.104D-03-0.202D-03-0.216D-03-0.130D-03 0.141D-03 0.326D-03
 Coeff:      0.900D-03-0.374D-02-0.407D-02 0.133D-01 0.217D-01-0.177D-01
 Coeff:     -0.380D-01 0.122D-01 0.660D-01 0.762D-01-0.422D+00-0.809D+00
 Coeff:      0.435D+00 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=7.63D-04 DE=-5.20D-08 OVMax= 3.62D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.00D+00  3.00D+00  2.07D+00
 E= -2747.44218653370     Delta-E=       -0.000000032910 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218653370     IErMin=20 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-09 BMatP= 4.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04 0.369D-03 0.376D-03-0.497D-03-0.123D-02 0.527D-03
 Coeff-Com:  0.246D-03-0.536D-03-0.156D-02 0.449D-02 0.943D-02 0.101D-02
 Coeff-Com: -0.154D-01-0.201D-01 0.458D-01 0.205D+00-0.119D+00-0.691D+00
 Coeff-Com:  0.564D+00 0.102D+01
 Coeff:      0.365D-04 0.369D-03 0.376D-03-0.497D-03-0.123D-02 0.527D-03
 Coeff:      0.246D-03-0.536D-03-0.156D-02 0.449D-02 0.943D-02 0.101D-02
 Coeff:     -0.154D-01-0.201D-01 0.458D-01 0.205D+00-0.119D+00-0.691D+00
 Coeff:      0.564D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.22D-06 MaxDP=3.39D-04 DE=-3.29D-08 OVMax= 1.52D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.98D-07    CP:  1.00D+00  3.00D+00  2.70D+00  1.43D+00
 E= -2747.44218653941     Delta-E=       -0.000000005717 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218653941     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-10 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05-0.753D-06 0.102D-03 0.284D-03-0.253D-03 0.745D-03
 Coeff-Com:  0.771D-03-0.289D-02-0.683D-02 0.152D-02 0.937D-02 0.141D-02
 Coeff-Com: -0.117D-01-0.177D-01 0.108D+00 0.219D+00-0.105D+00-0.485D+00
 Coeff-Com:  0.253D-02 0.129D+01
 Coeff:      0.189D-05-0.753D-06 0.102D-03 0.284D-03-0.253D-03 0.745D-03
 Coeff:      0.771D-03-0.289D-02-0.683D-02 0.152D-02 0.937D-02 0.141D-02
 Coeff:     -0.117D-01-0.177D-01 0.108D+00 0.219D+00-0.105D+00-0.485D+00
 Coeff:      0.253D-02 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.12D-04 DE=-5.72D-09 OVMax= 5.40D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.00D+00  3.00D+00  2.90D+00  1.54D+00  1.17D+00
 E= -2747.44218654039     Delta-E=       -0.000000000979 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218654039     IErMin=20 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.92D-11 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.221D-03 0.167D-03 0.135D-03-0.160D-03 0.176D-03
 Coeff-Com:  0.117D-02-0.132D-03-0.252D-03-0.274D-02 0.110D-02 0.476D-02
 Coeff-Com: -0.591D-02-0.593D-01 0.691D-02 0.178D+00-0.990D-01-0.217D+00
 Coeff-Com: -0.152D+00 0.134D+01
 Coeff:     -0.122D-03-0.221D-03 0.167D-03 0.135D-03-0.160D-03 0.176D-03
 Coeff:      0.117D-02-0.132D-03-0.252D-03-0.274D-02 0.110D-02 0.476D-02
 Coeff:     -0.591D-02-0.593D-01 0.691D-02 0.178D+00-0.990D-01-0.217D+00
 Coeff:     -0.152D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=5.51D-05 DE=-9.79D-10 OVMax= 1.72D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.00D+00  3.00D+00  2.95D+00  1.62D+00  1.21D+00
                    CP:  1.27D+00
 E= -2747.44218654058     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218654058     IErMin=20 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-11 BMatP= 8.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.856D-04-0.541D-05 0.133D-04-0.114D-03-0.305D-03
 Coeff-Com:  0.830D-03 0.594D-03-0.608D-03-0.123D-02 0.273D-02 0.413D-02
 Coeff-Com: -0.372D-01-0.558D-01 0.610D-01 0.102D+00-0.384D-01-0.356D+00
 Coeff-Com:  0.212D+00 0.111D+01
 Coeff:      0.120D-03-0.856D-04-0.541D-05 0.133D-04-0.114D-03-0.305D-03
 Coeff:      0.830D-03 0.594D-03-0.608D-03-0.123D-02 0.273D-02 0.413D-02
 Coeff:     -0.372D-01-0.558D-01 0.610D-01 0.102D+00-0.384D-01-0.356D+00
 Coeff:      0.212D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=3.93D-05 DE=-1.84D-10 OVMax= 7.36D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.28D-08    CP:  1.00D+00  3.00D+00  2.99D+00  1.64D+00  1.33D+00
                    CP:  1.50D+00  1.57D+00
 E= -2747.44218654076     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218654076     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-11 BMatP= 3.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-04 0.711D-04-0.212D-03-0.418D-03 0.173D-03 0.102D-02
 Coeff-Com: -0.842D-04-0.388D-03-0.300D-03-0.126D-02 0.394D-02 0.261D-01
 Coeff-Com: -0.602D-02-0.820D-01 0.490D-01 0.100D+00 0.534D-01-0.582D+00
 Coeff-Com: -0.366D-01 0.148D+01
 Coeff:      0.734D-04 0.711D-04-0.212D-03-0.418D-03 0.173D-03 0.102D-02
 Coeff:     -0.842D-04-0.388D-03-0.300D-03-0.126D-02 0.394D-02 0.261D-01
 Coeff:     -0.602D-02-0.820D-01 0.490D-01 0.100D+00 0.534D-01-0.582D+00
 Coeff:     -0.366D-01 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=3.22D-05 DE=-1.80D-10 OVMax= 7.99D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.66D+00  1.40D+00
                    CP:  1.79D+00  2.22D+00  1.77D+00
 E= -2747.44218654073     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44218654076     IErMin=20 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-11 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.300D-03 0.380D-03-0.563D-03-0.176D-02 0.118D-02
 Coeff-Com:  0.216D-02-0.625D-03-0.479D-02-0.319D-02 0.340D-01 0.482D-01
 Coeff-Com: -0.525D-01-0.802D-01 0.291D-01 0.251D+00-0.132D+00-0.715D+00
 Coeff-Com: -0.770D-01 0.170D+01
 Coeff:     -0.171D-03 0.300D-03 0.380D-03-0.563D-03-0.176D-02 0.118D-02
 Coeff:      0.216D-02-0.625D-03-0.479D-02-0.319D-02 0.340D-01 0.482D-01
 Coeff:     -0.525D-01-0.802D-01 0.291D-01 0.251D+00-0.132D+00-0.715D+00
 Coeff:     -0.770D-01 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=2.23D-05 DE= 2.27D-11 OVMax= 8.26D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.66D+00  1.43D+00
                    CP:  2.20D+00  2.78D+00  2.46D+00  1.78D+00
 E= -2747.44218654080     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 9.26D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218654080     IErMin=20 ErrMin= 9.26D-08
 ErrMax= 9.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.31D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03 0.273D-03-0.223D-03-0.153D-02 0.272D-03 0.135D-02
 Coeff-Com:  0.390D-03-0.151D-02-0.504D-02 0.540D-02 0.374D-01 0.136D-01
 Coeff-Com: -0.848D-01-0.365D-01 0.132D+00 0.225D+00-0.374D+00-0.915D+00
 Coeff-Com:  0.928D+00 0.107D+01
 Coeff:      0.116D-03 0.273D-03-0.223D-03-0.153D-02 0.272D-03 0.135D-02
 Coeff:      0.390D-03-0.151D-02-0.504D-02 0.540D-02 0.374D-01 0.136D-01
 Coeff:     -0.848D-01-0.365D-01 0.132D+00 0.225D+00-0.374D+00-0.915D+00
 Coeff:      0.928D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.21D-05 DE=-6.73D-11 OVMax= 7.62D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.66D+00  1.56D+00
                    CP:  2.45D+00  3.00D+00  2.89D+00  2.79D+00  1.46D+00
 E= -2747.44218654087     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 4.64D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44218654087     IErMin=20 ErrMin= 4.64D-08
 ErrMax= 4.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-12 BMatP= 8.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-05 0.271D-03 0.219D-03-0.747D-03-0.118D-02 0.904D-03
 Coeff-Com:  0.420D-02 0.840D-03-0.318D-01-0.192D-01 0.687D-01 0.136D-02
 Coeff-Com: -0.554D-01-0.101D+00 0.279D+00 0.258D+00-0.549D+00-0.548D+00
 Coeff-Com:  0.549D+00 0.114D+01
 Coeff:     -0.714D-05 0.271D-03 0.219D-03-0.747D-03-0.118D-02 0.904D-03
 Coeff:      0.420D-02 0.840D-03-0.318D-01-0.192D-01 0.687D-01 0.136D-02
 Coeff:     -0.554D-01-0.101D+00 0.279D+00 0.258D+00-0.549D+00-0.548D+00
 Coeff:      0.549D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.29D-05 DE=-7.09D-11 OVMax= 6.43D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.67D+00  1.63D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  2.19D+00
 E= -2747.44218654080     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44218654087     IErMin=20 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-13 BMatP= 3.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-04 0.204D-03 0.150D-03-0.878D-04-0.320D-03 0.181D-03
 Coeff-Com:  0.668D-03-0.463D-02-0.931D-02 0.839D-02 0.155D-01-0.221D-02
 Coeff-Com: -0.471D-01 0.356D-03 0.145D+00 0.891D-01-0.298D+00-0.138D+00
 Coeff-Com:  0.120D+00 0.112D+01
 Coeff:     -0.782D-04 0.204D-03 0.150D-03-0.878D-04-0.320D-03 0.181D-03
 Coeff:      0.668D-03-0.463D-02-0.931D-02 0.839D-02 0.155D-01-0.221D-02
 Coeff:     -0.471D-01 0.356D-03 0.145D+00 0.891D-01-0.298D+00-0.138D+00
 Coeff:      0.120D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.77D-08 MaxDP=7.74D-06 DE= 6.91D-11 OVMax= 1.78D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.68D+00  1.65D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.66D+00  1.24D+00
 E= -2747.44218654077     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 5.53D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.44218654087     IErMin=20 ErrMin= 5.53D-09
 ErrMax= 5.53D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-13 BMatP= 4.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04-0.190D-04 0.749D-04-0.438D-04-0.361D-03-0.691D-04
 Coeff-Com:  0.246D-02-0.505D-05-0.545D-02 0.280D-02 0.633D-02 0.346D-02
 Coeff-Com: -0.419D-01 0.354D-02 0.128D+00-0.316D-01-0.146D+00-0.131D+00
 Coeff-Com:  0.480D+00 0.729D+00
 Coeff:      0.319D-04-0.190D-04 0.749D-04-0.438D-04-0.361D-03-0.691D-04
 Coeff:      0.246D-02-0.505D-05-0.545D-02 0.280D-02 0.633D-02 0.346D-02
 Coeff:     -0.419D-01 0.354D-02 0.128D+00-0.316D-01-0.146D+00-0.131D+00
 Coeff:      0.480D+00 0.729D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=3.05D-06 DE= 2.91D-11 OVMax= 5.67D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.68D+00  1.66D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  2.79D+00  1.28D+00  1.34D+00
 E= -2747.44218654080     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 4.40D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.44218654087     IErMin=20 ErrMin= 4.40D-09
 ErrMax= 4.40D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-14 BMatP= 1.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-05 0.171D-04-0.298D-04-0.200D-04 0.191D-03 0.461D-03
 Coeff-Com: -0.486D-03-0.145D-02 0.139D-02 0.180D-02 0.323D-03-0.906D-02
 Coeff-Com: -0.549D-02 0.247D-01 0.201D-01-0.269D-01-0.623D-01-0.344D-01
 Coeff-Com:  0.279D+00 0.812D+00
 Coeff:     -0.327D-05 0.171D-04-0.298D-04-0.200D-04 0.191D-03 0.461D-03
 Coeff:     -0.486D-03-0.145D-02 0.139D-02 0.180D-02 0.323D-03-0.906D-02
 Coeff:     -0.549D-02 0.247D-01 0.201D-01-0.269D-01-0.623D-01-0.344D-01
 Coeff:      0.279D+00 0.812D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=6.72D-07 DE=-2.36D-11 OVMax= 1.84D-07

 Error on total polarization charges =  0.01385
 SCF Done:  E(UBHandHLYP) =  -2747.44218654     A.U. after   34 cycles
            NFock= 34  Conv=0.51D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739813099831D+03 PE=-9.684497194453D+03 EE= 2.609111052389D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Sat Jul 31 17:49:32 2021, MaxMem=  4294967296 cpu:      4832.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13989966D+03


 **** Warning!!: The largest beta MO coefficient is  0.13977555D+03

 Leave Link  801 at Sat Jul 31 17:49:32 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 17:49:33 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 17:49:34 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 17:53:56 2021, MaxMem=  4294967296 cpu:      4160.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 1.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.47D+00 5.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 8.82D-03 1.16D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D-04 6.13D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 9.80D-07 9.71D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D-08 6.00D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 7.67D-11 5.97D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 7.04D-13 4.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 9.32D-15 5.68D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 18:11:16 2021, MaxMem=  4294967296 cpu:     16619.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 31 18:11:28 2021, MaxMem=  4294967296 cpu:       185.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 18:11:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 18:14:57 2021, MaxMem=  4294967296 cpu:      3331.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.04160953D+00 5.23280079D+00-4.48190482D-01
 Polarizability= 1.69057832D+02-1.25214229D+00 1.55087818D+02
                 1.24599924D+00-2.08392338D+00 1.42752509D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.003960958    0.000004488   -0.001348326
      2        6          -0.005604808    0.000091548   -0.001757565
      3        1          -0.000332907    0.001053668   -0.000406156
      4        1          -0.000253833   -0.000081240   -0.000038548
      5        1          -0.000645677   -0.000227852   -0.000167460
      6        6          -0.000141688   -0.002904760   -0.000568268
      7        7           0.000053815   -0.019751166    0.003699850
      8        1          -0.002044232   -0.000282156    0.003515515
      9        1          -0.002007496   -0.001119677   -0.001413524
     10        1           0.002296213    0.002877068   -0.000106070
     11        8           0.000931208    0.002016168   -0.002364995
     12        1           0.000205994   -0.000332979   -0.000182695
     13        8           0.004737803    0.003543451    0.003651501
     14        1           0.002202431    0.003315906    0.000741633
     15        8           0.043134120   -0.025041567   -0.033783018
     16        1           0.000199912    0.000709237    0.000139985
     17        6          -0.048821946   -0.002071673   -0.042927212
     18        6           0.019420500   -0.011938251    0.007499340
     19        6          -0.007193967    0.006552254    0.006099622
     20        8          -0.004328932    0.004510501   -0.001104660
     21        1          -0.000009035   -0.000281809   -0.000289448
     22        1           0.001440381   -0.000275793    0.000169618
     23        7           0.073815965    0.032034329    0.036819620
     24        1           0.000717250    0.000669697   -0.000913894
     25       29          -0.023595064   -0.079290970    0.108321344
     26       17          -0.021235841    0.117907112   -0.086425996
     27        1          -0.014213525    0.006649158   -0.058059980
     28        1          -0.022687599   -0.038334690    0.061199788
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.117907112 RMS     0.028193461
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 18:14:57 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.147596453 RMS     0.017482795
 Search for a local minimum.
 Step number   3 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17483D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.621 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  0.99712.
 Iteration  1 RMS(Cart)=  0.24010271 RMS(Int)=  0.02457873
 Iteration  2 RMS(Cart)=  0.06145227 RMS(Int)=  0.00753953
 Iteration  3 RMS(Cart)=  0.00402265 RMS(Int)=  0.00667962
 Iteration  4 RMS(Cart)=  0.00015391 RMS(Int)=  0.00667918
 Iteration  5 RMS(Cart)=  0.00000886 RMS(Int)=  0.00667918
 Iteration  6 RMS(Cart)=  0.00000051 RMS(Int)=  0.00667918
 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88792  -0.00123  -0.00136   0.00000  -0.00136   2.88656
    R2        2.04886  -0.00021  -0.00129   0.00000  -0.00129   2.04757
    R3        2.05373  -0.00024   0.00068   0.00000   0.00068   2.05441
    R4        2.04915   0.00024  -0.00028   0.00000  -0.00028   2.04887
    R5        2.86453   0.00189  -0.00509   0.00000  -0.00509   2.85943
    R6        2.76506  -0.00085  -0.00580   0.00000  -0.00580   2.75927
    R7        2.05582   0.00014   0.00032   0.00000   0.00032   2.05614
    R8        2.47940  -0.00252  -0.01148   0.00000  -0.01148   2.46792
    R9        2.29149   0.00547   0.00934   0.00000   0.00934   2.30082
   R10        1.90865  -0.00005  -0.00329   0.00000  -0.00329   1.90536
   R11        1.90645  -0.00038  -0.00134   0.00000  -0.00134   1.90512
   R12        3.99752   0.01011   0.16545   0.00000   0.16545   4.16297
   R13        1.81309   0.00013   0.00106   0.00000   0.00106   1.81415
   R14        2.06165  -0.00260  -0.00593   0.00000  -0.00593   2.05572
   R15        2.29625   0.00346   0.01936   0.00000   0.01936   2.31561
   R16        3.34785   0.05509   0.14077   0.00000   0.14077   3.48862
   R17        2.05079  -0.00036   0.00166   0.00000   0.00166   2.05246
   R18        2.89366   0.00011   0.01093   0.00000   0.01093   2.90459
   R19        2.87013  -0.00210  -0.00946   0.00000  -0.00946   2.86067
   R20        2.93755  -0.01788  -0.07982   0.00000  -0.07982   2.85774
   R21        2.46800  -0.00352  -0.01842   0.00000  -0.01842   2.44958
   R22        2.05193  -0.00033   0.00156   0.00000   0.00156   2.05349
   R23        2.04705   0.00108   0.00033   0.00000   0.00033   2.04737
   R24        1.81133   0.00138  -0.00023   0.00000  -0.00023   1.81110
   R25        1.97933  -0.00249   0.03412   0.00000   0.03412   2.01345
   R26        1.90784   0.03044   0.09198   0.00000   0.09198   1.99982
   R27        3.57797   0.14760   0.28127   0.00000   0.28127   3.85924
    A1        1.96011  -0.00183  -0.00001   0.00000  -0.00001   1.96010
    A2        1.93462   0.00057  -0.00148   0.00000  -0.00148   1.93313
    A3        1.90385   0.00017  -0.00017   0.00000  -0.00018   1.90367
    A4        1.89228   0.00051   0.00039   0.00000   0.00039   1.89267
    A5        1.87795   0.00048   0.00351   0.00000   0.00350   1.88145
    A6        1.89311   0.00015  -0.00217   0.00000  -0.00218   1.89094
    A7        1.93566   0.00170  -0.01099   0.00000  -0.01103   1.92463
    A8        1.97492  -0.00016   0.01144   0.00000   0.01084   1.98576
    A9        1.90732  -0.00132  -0.00065   0.00000  -0.00082   1.90650
   A10        1.87762  -0.00424  -0.02597   0.00000  -0.02588   1.85174
   A11        1.87771   0.00114   0.01539   0.00000   0.01562   1.89333
   A12        1.88751   0.00300   0.01176   0.00000   0.01183   1.89935
   A13        2.08019  -0.00030   0.02630   0.00000   0.02620   2.10638
   A14        2.12071   0.00275  -0.02851   0.00000  -0.02861   2.09210
   A15        2.08209  -0.00246   0.00201   0.00000   0.00190   2.08399
   A16        1.91602   0.00178   0.00255   0.00000   0.00274   1.91876
   A17        1.91529   0.00706   0.01672   0.00000   0.01546   1.93076
   A18        2.01800  -0.01391  -0.02393   0.00000  -0.02423   1.99377
   A19        1.84827  -0.00208   0.00070   0.00000   0.00108   1.84935
   A20        1.85929   0.00866   0.03702   0.00000   0.03747   1.89676
   A21        1.89886  -0.00067  -0.03059   0.00000  -0.03066   1.86820
   A22        1.98536  -0.00068   0.00024   0.00000   0.00024   1.98560
   A23        2.36288  -0.02459  -0.07642   0.00000  -0.07642   2.28645
   A24        1.83177  -0.00430  -0.02102   0.00000  -0.02276   1.80901
   A25        1.93940   0.00703   0.02743   0.00000   0.02608   1.96548
   A26        1.80793   0.00442   0.01316   0.00000   0.01221   1.82014
   A27        1.96856  -0.00504  -0.01834   0.00000  -0.01409   1.95447
   A28        1.73186   0.02639   0.10372   0.00000   0.10411   1.83597
   A29        2.14995  -0.02504  -0.09337   0.00000  -0.09358   2.05637
   A30        2.12932  -0.00517  -0.00894   0.00000  -0.00910   2.12022
   A31        2.05771  -0.00133  -0.02985   0.00000  -0.02998   2.02774
   A32        2.09469   0.00650   0.03784   0.00000   0.03765   2.13234
   A33        1.91426   0.00074  -0.01253   0.00000  -0.01248   1.90178
   A34        1.86826  -0.00034  -0.00123   0.00000  -0.00117   1.86709
   A35        1.91121  -0.00082   0.00022   0.00000   0.00026   1.91148
   A36        1.92299  -0.00024   0.00894   0.00000   0.00890   1.93189
   A37        1.94702   0.00063   0.00809   0.00000   0.00804   1.95506
   A38        1.89834  -0.00002  -0.00378   0.00000  -0.00391   1.89443
   A39        1.98085   0.00069  -0.00968   0.00000  -0.00968   1.97117
   A40        1.94657  -0.01332   0.03475   0.00000   0.04616   1.99273
   A41        1.46886   0.05905   0.34963   0.00000   0.36997   1.83883
   A42        1.19945   0.02624   0.14114   0.00000   0.19433   1.39378
   A43        1.70721   0.00219  -0.20810   0.00000  -0.20001   1.50720
   A44        1.92547   0.01573   0.12499   0.00000   0.11860   2.04407
   A45        1.79977  -0.00102  -0.02131   0.00000  -0.00021   1.79956
    D1        1.08942   0.00191   0.00672   0.00000   0.00679   1.09621
    D2       -3.08197  -0.00246  -0.02698   0.00000  -0.02703  -3.10900
    D3       -0.97777   0.00031  -0.00518   0.00000  -0.00520  -0.98296
    D4       -1.03017   0.00212   0.00728   0.00000   0.00735  -1.02282
    D5        1.08163  -0.00225  -0.02642   0.00000  -0.02647   1.05515
    D6       -3.09735   0.00052  -0.00462   0.00000  -0.00464  -3.10199
    D7       -3.11349   0.00148   0.01098   0.00000   0.01105  -3.10245
    D8       -1.00170  -0.00289  -0.02272   0.00000  -0.02277  -1.02448
    D9        1.10251  -0.00012  -0.00092   0.00000  -0.00094   1.10156
   D10       -1.05883  -0.00203  -0.04843   0.00000  -0.04820  -1.10704
   D11        2.06135  -0.00287  -0.06773   0.00000  -0.06734   1.99401
   D12        3.05608  -0.00005  -0.03737   0.00000  -0.03778   3.01830
   D13       -0.10692  -0.00088  -0.05667   0.00000  -0.05691  -0.16384
   D14        1.02619  -0.00196  -0.04598   0.00000  -0.04606   0.98013
   D15       -2.13681  -0.00279  -0.06529   0.00000  -0.06519  -2.20200
   D16        0.23564  -0.00101  -0.02066   0.00000  -0.02062   0.21502
   D17        2.26015   0.00156  -0.00895   0.00000  -0.00865   2.25150
   D18       -1.86779  -0.00400  -0.05467   0.00000  -0.05468  -1.92247
   D19        2.37995  -0.00199  -0.04581   0.00000  -0.04587   2.33409
   D20       -1.87872   0.00058  -0.03409   0.00000  -0.03390  -1.91262
   D21        0.27653  -0.00498  -0.07982   0.00000  -0.07992   0.19660
   D22       -1.87979  -0.00133  -0.03501   0.00000  -0.03519  -1.91498
   D23        0.14472   0.00124  -0.02329   0.00000  -0.02322   0.12150
   D24        2.29997  -0.00431  -0.06902   0.00000  -0.06925   2.23072
   D25       -0.07327  -0.00023  -0.03094   0.00000  -0.03120  -0.10447
   D26        3.08925   0.00052  -0.01203   0.00000  -0.01177   3.07748
   D27        2.51087  -0.00282   0.05577   0.00000   0.06146   2.57233
   D28       -1.90190   0.00107  -0.00656   0.00000  -0.01358  -1.91548
   D29        0.37695  -0.00254   0.03974   0.00000   0.04594   0.42290
   D30        2.24737   0.00134  -0.02259   0.00000  -0.02910   2.21827
   D31       -1.60846  -0.00417   0.03402   0.00000   0.04120  -1.56726
   D32        0.26195  -0.00029  -0.02831   0.00000  -0.03384   0.22811
   D33       -0.16204   0.00257   0.10881   0.00000   0.10811  -0.05392
   D34        2.92139   0.00287   0.08565   0.00000   0.08635   3.00773
   D35       -2.03624   0.01119   0.20172   0.00000   0.20889  -1.82735
   D36        2.27342  -0.00585   0.14741   0.00000   0.14024   2.41366
   D37        1.93437   0.00223  -0.02810   0.00000  -0.02896   1.90541
   D38       -1.14785   0.00218  -0.00315   0.00000  -0.00357  -1.15142
   D39       -2.23499   0.00517  -0.01895   0.00000  -0.01958  -2.25456
   D40        0.96598   0.00512   0.00600   0.00000   0.00581   0.97179
   D41        0.06963  -0.01006  -0.07117   0.00000  -0.07035  -0.00071
   D42       -3.01259  -0.01010  -0.04622   0.00000  -0.04496  -3.05754
   D43        0.94433   0.00147   0.00687   0.00000   0.00657   0.95090
   D44       -1.10793   0.00158   0.01052   0.00000   0.01027  -1.09765
   D45        3.06495   0.00135   0.00400   0.00000   0.00366   3.06861
   D46       -1.10706   0.00547   0.02663   0.00000   0.02733  -1.07974
   D47        3.12386   0.00558   0.03027   0.00000   0.03103  -3.12829
   D48        1.01356   0.00536   0.02375   0.00000   0.02441   1.03797
   D49        3.10169  -0.00711  -0.03029   0.00000  -0.03070   3.07099
   D50        1.04943  -0.00699  -0.02664   0.00000  -0.02700   1.02243
   D51       -1.06088  -0.00722  -0.03316   0.00000  -0.03362  -1.09449
   D52        2.50265   0.02566   0.16879   0.00000   0.15220   2.65485
   D53        1.37909  -0.03642  -0.23308   0.00000  -0.21808   1.16102
   D54       -1.89645   0.03030   0.17849   0.00000   0.16619  -1.73026
   D55       -3.02000  -0.03177  -0.22339   0.00000  -0.20409   3.05909
   D56        0.28714   0.03104   0.19296   0.00000   0.17445   0.46160
   D57       -0.83641  -0.03103  -0.20892   0.00000  -0.19582  -1.03224
   D58       -3.09765  -0.00027   0.00876   0.00000   0.00876  -3.08889
   D59       -0.01303  -0.00037  -0.01482   0.00000  -0.01482  -0.02784
         Item               Value     Threshold  Converged?
 Maximum Force            0.147596     0.000450     NO 
 RMS     Force            0.017483     0.000300     NO 
 Maximum Displacement     1.014384     0.001800     NO 
 RMS     Displacement     0.282778     0.001200     NO 
 Predicted change in Energy=-8.198182D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 18:14:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.271393   -1.427533    0.675214
      2          6           0       -2.629914   -0.262335   -0.245131
      3          1           0       -3.049207   -1.632579    1.401155
      4          1           0       -1.346515   -1.225851    1.209831
      5          1           0       -2.132024   -2.321259    0.077427
      6          6           0       -2.776872    1.012747    0.556231
      7          7           0       -1.621931    0.014193   -1.264697
      8          1           0       -3.577830   -0.472121   -0.736378
      9          1           0       -0.957963   -0.743463   -1.306130
     10          1           0       -2.045029    0.062280   -2.178498
     11          8           0       -3.710187    1.126465    1.462620
     12          1           0       -4.315979    0.382219    1.489656
     13          8           0       -1.993070    1.928962    0.387068
     14          1           0        2.098124   -0.290248    0.666910
     15          8           0        0.923837    1.040903   -1.721972
     16          1           0        4.347958    0.581811    0.152841
     17          6           0        2.225989    0.720769    0.286260
     18          6           0        1.941436    0.580754   -1.217708
     19          6           0        3.610544    1.272070    0.552100
     20          8           0        2.710188   -0.104702   -2.004769
     21          1           0        3.794276    1.349730    1.620297
     22          1           0        3.467257   -0.480667   -1.553094
     23          7           0        1.044197    1.481776    0.844052
     24          1           0        3.750987    2.249526    0.106385
     25         29           0       -0.523096    1.899385   -0.962055
     26         17           0       -0.901611    3.418324   -2.273624
     27          1           0        1.221829    2.523161    0.982591
     28          1           0        1.196129    1.507242    1.891038
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527501   0.000000
     3  H    1.083526   2.182575   0.000000
     4  H    1.087147   2.166193   1.761020   0.000000
     5  H    1.084214   2.142686   1.751502   1.760477   0.000000
     6  C    2.494921   1.513146   2.790306   2.735770   3.429384
     7  N    2.502724   1.460140   3.443216   2.781520   2.741500
     8  H    2.147599   1.088062   2.489006   3.055259   2.484340
     9  H    2.473615   2.037798   3.534574   2.591087   2.404597
    10  H    3.227144   2.045818   4.085931   3.691610   3.282990
    11  O    3.035299   2.451973   2.837780   3.344285   4.036850
    12  H    2.849359   2.503548   2.381587   3.388496   3.751379
    13  O    3.380318   2.367916   3.850762   3.323826   4.263750
    14  H    4.515104   4.815282   5.369915   3.610493   4.729339
    15  O    4.695654   4.063081   5.717211   4.346049   4.886743
    16  H    6.937300   7.040003   7.821755   6.067281   7.100962
    17  C    4.999293   4.982836   5.882935   4.171942   5.318818
    18  C    5.036298   4.749099   6.055064   4.468489   5.166443
    19  C    6.473036   6.475592   7.315064   5.589692   6.790760
    20  O    5.809333   5.624754   6.863334   5.295987   5.718014
    21  H    6.737857   6.881046   7.468297   5.764533   7.139864
    22  H    6.228485   6.239706   7.246985   5.600131   6.115418
    23  N    4.414263   4.210384   5.173541   3.630502   5.013898
    24  H    7.079080   6.866505   7.936611   6.267405   7.450015
    25  Cu   4.099461   3.102530   4.943760   3.893869   4.634977
    26  Cl   5.835605   4.544124   6.605134   5.822437   6.323304
    27  H    5.282524   4.909400   5.973869   4.550068   5.961212
    28  H    4.702641   4.725804   5.302955   3.794586   5.387319
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.376295   0.000000
     8  H    2.125371   2.083545   0.000000
     9  H    3.140238   1.008272   2.694799   0.000000
    10  H    2.986256   1.008145   2.171353   1.609957   0.000000
    11  O    1.305967   3.610571   2.721872   4.328665   4.142823
    12  H    1.907275   3.870374   2.495995   4.512189   4.326076
    13  O    1.217543   2.555859   3.088494   3.328697   3.173221
    14  H    5.047339   4.202690   5.849679   3.665782   5.038486
    15  O    4.345831   2.782835   4.850324   2.626416   3.159159
    16  H    7.149240   6.162076   8.044848   5.660189   6.824612
    17  C    5.018641   4.208469   6.012744   3.849316   4.974961
    18  C    5.059240   3.608433   5.639372   3.188712   4.133260
    19  C    6.392680   5.679948   7.508335   5.327913   6.395723
    20  O    6.157536   4.396488   6.425183   3.788331   4.761319
    21  H    6.665267   6.280299   7.951164   5.960639   7.084199
    22  H    6.757861   5.121318   7.092274   4.439891   5.574157
    23  N    3.860492   3.702548   5.261046   3.685596   4.549077
    24  H    6.659198   5.978698   7.863152   5.755640   6.602919
    25  Cu   2.858466   2.202949   3.873806   2.700398   2.677867
    26  Cl   4.160708   3.622832   4.965968   4.273137   3.546757
    27  H    4.295666   4.408197   5.912976   4.545390   5.169215
    28  H    4.220304   4.486571   5.797575   4.464042   5.399458
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960008   0.000000
    13  O    2.179290   3.000670   0.000000
    14  H    6.031310   6.501526   4.662732   0.000000
    15  O    5.623445   6.180946   3.707431   2.976184   0.000000
    16  H    8.182045   8.768735   6.486780   2.467084   3.930685
    17  C    6.065196   6.660339   4.389801   1.087841   2.414763
    18  C    6.278758   6.820885   4.457949   2.082062   1.225368
    19  C    7.378574   8.031227   5.644399   2.177483   3.527497
    20  O    7.399985   7.862260   5.654849   2.747166   2.140896
    21  H    7.509440   8.168806   5.945565   2.544682   4.416510
    22  H    7.949410   8.401290   6.275804   2.615188   2.968616
    23  N    4.807602   5.509747   3.103837   2.069350   2.606402
    24  H    7.666143   8.395011   5.759838   3.081654   3.577210
    25  Cu   4.078481   4.764309   1.995453   3.784021   1.846099
    26  Cl   5.205789   5.919301   3.238637   5.603451   3.047740
    27  H    5.148395   5.958864   3.323146   2.963581   3.098475
    28  H    4.939683   5.640045   3.551164   2.354369   3.653143
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.130695   0.000000
    18  C    2.769431   1.537041   0.000000
    19  C    1.086114   1.513802   2.529044   0.000000
    20  O    2.794436   2.482875   1.296262   3.040350   0.000000
    21  H    1.746337   2.152852   3.475430   1.086662   4.053607
    22  H    2.194244   2.523374   1.888710   2.743075   0.958391
    23  N    3.493214   1.512249   2.422340   2.591399   3.661724
    24  H    1.771949   2.166811   2.795084   1.083423   3.329057
    25  Cu   5.167800   3.241126   2.806789   4.446703   3.944331
    26  Cl   6.441390   4.859187   4.153274   5.740268   5.052632
    27  H    3.772268   2.177575   3.021936   2.730661   4.247964
    28  H    3.716420   2.062635   3.328388   2.770824   4.479739
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.678003   0.000000
    23  N    2.860582   3.933028   0.000000
    24  H    1.761657   3.207541   2.908660   0.000000
    25  Cu   5.060669   4.683684   2.427514   4.419496   0.000000
    26  Cl   6.441511   5.899856   4.154069   5.355110   2.042220
    27  H    2.898464   4.527099   1.065471   2.690586   2.686169
    28  H    2.616961   4.579504   1.058259   3.203634   3.354050
                   26         27         28
    26  Cl   0.000000
    27  H    3.989142   0.000000
    28  H    5.039560   1.363095   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.264954    2.490340   -0.848815
      2          6           0        2.385943    0.968460   -0.898855
      3          1           0        3.170787    2.963267   -0.488493
      4          1           0        1.441180    2.790487   -0.206010
      5          1           0        2.071299    2.863394   -1.848239
      6          6           0        2.602032    0.413657    0.492228
      7          7           0        1.197298    0.300298   -1.421055
      8          1           0        3.240587    0.696898   -1.515065
      9          1           0        0.580607    0.976623   -1.844009
     10          1           0        1.446061   -0.344909   -2.154664
     11          8           0        3.674956    0.717806    1.171843
     12          1           0        4.316863    1.228687    0.673273
     13          8           0        1.750056   -0.290022    1.003485
     14          1           0       -2.092270    2.259372    0.311969
     15          8           0       -1.443124   -0.390372   -0.877626
     16          1           0       -4.443498    1.611659    0.684397
     17          6           0       -2.343363    1.254352    0.644062
     18          6           0       -2.325982    0.429016   -0.652477
     19          6           0       -3.686623    1.189553    1.339081
     20          8           0       -3.183529    0.622102   -1.605172
     21          1           0       -3.679692    1.790136    2.244666
     22          1           0       -3.824716    1.303667   -1.398138
     23          7           0       -1.125592    0.801977    1.418198
     24          1           0       -3.959851    0.174391    1.600994
     25         29           0        0.065823   -0.840683    0.085899
     26         17           0        0.116209   -2.877242   -0.057460
     27          1           0       -1.334071    0.088611    2.181660
     28          1           0       -1.088285    1.426327    2.271842
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6616633      0.3715829      0.3056735
 Leave Link  202 at Sat Jul 31 18:14:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.7456848367 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2235
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       7.20%
 GePol: Cavity surface area                          =    299.667 Ang**2
 GePol: Cavity volume                                =    305.489 Ang**3
 Leave Link  301 at Sat Jul 31 18:14:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.20D-06  NBF=   384
 NBsUse=   384 1.00D-06 EigRej= -1.00D+00 NBFU=   384
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 18:14:58 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 18:14:58 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999212    0.034691   -0.018351   -0.005880 Ang=   4.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.00895784768    
 Leave Link  401 at Sat Jul 31 18:15:01 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14985675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2208.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   1712    170.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2230.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-08 for   1663   1662.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    247.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.40D-15 for   1957    913.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for      7.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.86D-16 for   2229   2144.
 E= -2747.41377935411    
 DIIS: error= 1.57D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.41377935411     IErMin= 1 ErrMin= 1.57D-02
 ErrMax= 1.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-01 BMatP= 8.74D-01
 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.79D-01 MaxDP=5.12D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.72D-01    CP:  1.78D+00
 E= -2745.59372401670     Delta-E=        1.820055337404 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.06D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.41377935411     IErMin= 1 ErrMin= 1.57D-02
 ErrMax= 1.06D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D+01 BMatP= 8.74D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D+00 0.423D-01
 Coeff:      0.958D+00 0.423D-01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.376 Goal=   None    Shift=    0.000
 RMSDP=3.07D-01 MaxDP=5.13D+01 DE= 1.82D+00 OVMax= 3.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.46D-02    CP:  1.02D+00  3.69D-01
 E= -2747.50503879370     Delta-E=       -1.911314776999 Rises=F Damp=F
 DIIS: error= 1.11D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50503879370     IErMin= 3 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-01 BMatP= 8.74D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-01 0.696D-01 0.907D+00
 Coeff:      0.239D-01 0.696D-01 0.907D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-02 MaxDP=2.25D+00 DE=-1.91D+00 OVMax= 3.60D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.32D-03    CP:  1.01D+00  4.14D-01  9.78D-01
 E= -2747.52031814105     Delta-E=       -0.015279347346 Rises=F Damp=F
 DIIS: error= 2.03D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.52031814105     IErMin= 4 ErrMin= 2.03D-03
 ErrMax= 2.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 1.42D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.110D-01 0.248D+00 0.752D+00
 Coeff:     -0.110D-01 0.110D-01 0.248D+00 0.752D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=2.55D-01 DE=-1.53D-02 OVMax= 1.18D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.94D-01  4.09D-01  9.82D-01  9.66D-01
 E= -2747.52159275028     Delta-E=       -0.001274609226 Rises=F Damp=F
 DIIS: error= 7.67D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.52159275028     IErMin= 5 ErrMin= 7.67D-04
 ErrMax= 7.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-03 BMatP= 1.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-02-0.232D-02 0.552D-01 0.384D+00 0.569D+00
 Coeff:     -0.525D-02-0.232D-02 0.552D-01 0.384D+00 0.569D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.35D-04 MaxDP=4.25D-02 DE=-1.27D-03 OVMax= 5.93D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.69D-04    CP:  9.95D-01  4.09D-01  9.87D-01  9.87D-01  8.20D-01
 E= -2747.52228057271     Delta-E=       -0.000687822435 Rises=F Damp=F
 DIIS: error= 3.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.52228057271     IErMin= 6 ErrMin= 3.07D-04
 ErrMax= 3.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-04 BMatP= 3.60D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-02-0.174D-02 0.130D-01 0.373D-01 0.142D+00 0.811D+00
 Coeff:     -0.177D-02-0.174D-02 0.130D-01 0.373D-01 0.142D+00 0.811D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=4.87D-02 DE=-6.88D-04 OVMax= 3.75D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.51D-04    CP:  9.97D-01  4.09D-01  9.91D-01  9.52D-01  8.59D-01
                    CP:  1.16D+00
 E= -2747.52236664359     Delta-E=       -0.000086070883 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.52236664359     IErMin= 7 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.03D-05 BMatP= 2.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-04-0.129D-03-0.168D-03-0.706D-01-0.794D-01 0.265D+00
 Coeff-Com:  0.886D+00
 Coeff:      0.815D-04-0.129D-03-0.168D-03-0.706D-01-0.794D-01 0.265D+00
 Coeff:      0.886D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=2.82D-02 DE=-8.61D-05 OVMax= 3.22D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.69D-05    CP:  9.97D-01  4.09D-01  9.94D-01  9.37D-01  8.83D-01
                    CP:  1.40D+00  1.44D+00
 E= -2747.52241408193     Delta-E=       -0.000047438333 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.52241408193     IErMin= 8 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-05 BMatP= 6.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03 0.118D-03-0.213D-02-0.188D-01-0.325D-01-0.583D-01
 Coeff-Com:  0.209D+00 0.902D+00
 Coeff:      0.234D-03 0.118D-03-0.213D-02-0.188D-01-0.325D-01-0.583D-01
 Coeff:      0.209D+00 0.902D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.33D-02 DE=-4.74D-05 OVMax= 2.79D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.54D-05    CP:  9.97D-01  4.09D-01  9.95D-01  9.40D-01  9.14D-01
                    CP:  1.49D+00  1.66D+00  1.46D+00
 E= -2747.52244361805     Delta-E=       -0.000029536125 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.52244361805     IErMin= 9 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04 0.560D-04 0.736D-03 0.169D-01 0.179D-01-0.919D-01
 Coeff-Com: -0.259D+00 0.168D+00 0.115D+01
 Coeff:      0.400D-04 0.560D-04 0.736D-03 0.169D-01 0.179D-01-0.919D-01
 Coeff:     -0.259D+00 0.168D+00 0.115D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.32D-02 DE=-2.95D-05 OVMax= 3.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.85D-05    CP:  9.97D-01  4.10D-01  9.95D-01  9.37D-01  9.35D-01
                    CP:  1.58D+00  1.93D+00  1.98D+00  1.94D+00
 E= -2747.52247752704     Delta-E=       -0.000033908985 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.52247752704     IErMin=10 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-05 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03-0.182D-03 0.389D-02 0.897D-02 0.241D-01 0.108D+00
 Coeff-Com: -0.140D+00-0.112D+01-0.384D+00 0.250D+01
 Coeff:     -0.255D-03-0.182D-03 0.389D-02 0.897D-02 0.241D-01 0.108D+00
 Coeff:     -0.140D+00-0.112D+01-0.384D+00 0.250D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.16D-04 MaxDP=4.11D-02 DE=-3.39D-05 OVMax= 1.04D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.07D-05    CP:  9.98D-01  4.10D-01  9.96D-01  9.29D-01  9.91D-01
                    CP:  1.77D+00  2.52D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.52254638385     Delta-E=       -0.000068856814 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.52254638385     IErMin=11 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-06 BMatP= 1.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-03-0.153D-03-0.137D-02-0.852D-02 0.641D-03 0.126D+00
 Coeff-Com:  0.246D+00-0.425D+00-0.128D+01 0.566D+00 0.177D+01
 Coeff:     -0.209D-03-0.153D-03-0.137D-02-0.852D-02 0.641D-03 0.126D+00
 Coeff:      0.246D+00-0.425D+00-0.128D+01 0.566D+00 0.177D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=3.60D-02 DE=-6.89D-05 OVMax= 1.28D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  9.97D-01  4.11D-01  9.96D-01  9.30D-01  1.07D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.52259558524     Delta-E=       -0.000049201391 Rises=F Damp=F
 DIIS: error= 5.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.52259558524     IErMin=12 ErrMin= 5.05D-05
 ErrMax= 5.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 5.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05 0.893D-05-0.277D-02-0.620D-02-0.711D-02 0.946D-02
 Coeff-Com:  0.174D+00 0.301D+00-0.346D+00-0.839D+00 0.647D+00 0.107D+01
 Coeff:      0.166D-05 0.893D-05-0.277D-02-0.620D-02-0.711D-02 0.946D-02
 Coeff:      0.174D+00 0.301D+00-0.346D+00-0.839D+00 0.647D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=2.00D-02 DE=-4.92D-05 OVMax= 6.14D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  9.97D-01  4.11D-01  9.95D-01  9.29D-01  1.10D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00
 E= -2747.52260559465     Delta-E=       -0.000010009404 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.52260559465     IErMin=13 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.66D-07 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-04 0.272D-04-0.115D-02 0.170D-03-0.147D-02-0.230D-01
 Coeff-Com:  0.239D-01 0.219D+00 0.118D+00-0.483D+00-0.935D-01 0.449D+00
 Coeff-Com:  0.793D+00
 Coeff:      0.343D-04 0.272D-04-0.115D-02 0.170D-03-0.147D-02-0.230D-01
 Coeff:      0.239D-01 0.219D+00 0.118D+00-0.483D+00-0.935D-01 0.449D+00
 Coeff:      0.793D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=5.19D-03 DE=-1.00D-05 OVMax= 1.67D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  9.97D-01  4.11D-01  9.95D-01  9.29D-01  1.11D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  1.27D+00
 E= -2747.52260694364     Delta-E=       -0.000001348991 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.52260694364     IErMin=14 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-07 BMatP= 6.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-05 0.144D-05 0.513D-03 0.139D-02 0.197D-02-0.317D-04
 Coeff-Com: -0.383D-01-0.833D-01 0.818D-01 0.202D+00-0.180D+00-0.242D+00
 Coeff-Com:  0.206D+00 0.105D+01
 Coeff:      0.242D-05 0.144D-05 0.513D-03 0.139D-02 0.197D-02-0.317D-04
 Coeff:     -0.383D-01-0.833D-01 0.818D-01 0.202D+00-0.180D+00-0.242D+00
 Coeff:      0.206D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=3.02D-03 DE=-1.35D-06 OVMax= 1.04D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.62D-06    CP:  9.97D-01  4.11D-01  9.95D-01  9.30D-01  1.12D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.41D+00  1.46D+00
 E= -2747.52260766382     Delta-E=       -0.000000720184 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.52260766382     IErMin=15 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-07 BMatP= 3.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-05-0.486D-05 0.345D-03 0.292D-03 0.839D-03 0.495D-02
 Coeff-Com: -0.128D-01-0.699D-01-0.117D-01 0.156D+00-0.144D-01-0.161D+00
 Coeff-Com: -0.155D+00 0.278D+00 0.984D+00
 Coeff:     -0.658D-05-0.486D-05 0.345D-03 0.292D-03 0.839D-03 0.495D-02
 Coeff:     -0.128D-01-0.699D-01-0.117D-01 0.156D+00-0.144D-01-0.161D+00
 Coeff:     -0.155D+00 0.278D+00 0.984D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.49D-03 DE=-7.20D-07 OVMax= 5.76D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  9.97D-01  4.11D-01  9.95D-01  9.30D-01  1.12D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00  1.46D+00  1.80D+00  1.67D+00
 E= -2747.52260813267     Delta-E=       -0.000000468845 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.52260813267     IErMin=16 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-07 BMatP= 2.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.572D-05 0.301D-05-0.552D-03-0.170D-02-0.250D-02-0.336D-02
 Coeff-Com:  0.435D-01 0.112D+00-0.645D-01-0.271D+00 0.177D+00 0.316D+00
 Coeff-Com: -0.162D+00-0.125D+01-0.403D+00 0.251D+01
 Coeff:      0.572D-05 0.301D-05-0.552D-03-0.170D-02-0.250D-02-0.336D-02
 Coeff:      0.435D-01 0.112D+00-0.645D-01-0.271D+00 0.177D+00 0.316D+00
 Coeff:     -0.162D+00-0.125D+01-0.403D+00 0.251D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=3.02D-03 DE=-4.69D-07 OVMax= 1.35D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.83D-06    CP:  9.97D-01  4.11D-01  9.95D-01  9.30D-01  1.13D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.54D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.52260916496     Delta-E=       -0.000001032297 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.52260916496     IErMin=17 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.56D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-05 0.853D-06-0.657D-03-0.369D-03-0.109D-02-0.110D-01
 Coeff-Com:  0.319D-01 0.148D+00 0.938D-03-0.329D+00 0.989D-01 0.334D+00
 Coeff-Com:  0.468D-01-0.108D+01-0.139D+01 0.156D+01 0.159D+01
 Coeff:      0.595D-05 0.853D-06-0.657D-03-0.369D-03-0.109D-02-0.110D-01
 Coeff:      0.319D-01 0.148D+00 0.938D-03-0.329D+00 0.989D-01 0.334D+00
 Coeff:      0.468D-01-0.108D+01-0.139D+01 0.156D+01 0.159D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.48D-05 MaxDP=4.48D-03 DE=-1.03D-06 OVMax= 1.97D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  9.97D-01  4.11D-01  9.95D-01  9.31D-01  1.14D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.52261005934     Delta-E=       -0.000000894373 Rises=F Damp=F
 DIIS: error= 6.64D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.52261005934     IErMin=18 ErrMin= 6.64D-06
 ErrMax= 6.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-08 BMatP= 9.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-05 0.418D-06 0.495D-04 0.561D-03 0.666D-03-0.271D-02
 Coeff-Com: -0.657D-02 0.610D-02 0.230D-01-0.472D-02-0.275D-01-0.149D-01
 Coeff-Com:  0.707D-01 0.117D+00-0.306D+00-0.490D+00 0.586D+00 0.105D+01
 Coeff:     -0.190D-05 0.418D-06 0.495D-04 0.561D-03 0.666D-03-0.271D-02
 Coeff:     -0.657D-02 0.610D-02 0.230D-01-0.472D-02-0.275D-01-0.149D-01
 Coeff:      0.707D-01 0.117D+00-0.306D+00-0.490D+00 0.586D+00 0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.29D-03 DE=-8.94D-07 OVMax= 9.03D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.65D-06    CP:  9.97D-01  4.11D-01  9.95D-01  9.30D-01  1.15D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00
 E= -2747.52261019774     Delta-E=       -0.000000138399 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.52261019774     IErMin=19 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-09 BMatP= 2.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-05-0.420D-06 0.106D-03-0.635D-06 0.106D-03 0.154D-02
 Coeff-Com: -0.459D-02-0.213D-01-0.261D-02 0.461D-01-0.106D-01-0.474D-01
 Coeff-Com:  0.394D-02 0.183D+00 0.202D+00-0.314D+00-0.219D+00 0.113D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.148D-05-0.420D-06 0.106D-03-0.635D-06 0.106D-03 0.154D-02
 Coeff:     -0.459D-02-0.213D-01-0.261D-02 0.461D-01-0.106D-01-0.474D-01
 Coeff:      0.394D-02 0.183D+00 0.202D+00-0.314D+00-0.219D+00 0.113D+00
 Coeff:      0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=6.38D-04 DE=-1.38D-07 OVMax= 1.87D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  9.97D-01  4.11D-01  9.95D-01  9.30D-01  1.15D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00  1.33D+00
 E= -2747.52261020750     Delta-E=       -0.000000009761 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261020750     IErMin=19 ErrMin= 1.61D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-06-0.183D-06-0.698D-05-0.779D-04-0.592D-04 0.587D-03
 Coeff-Com:  0.114D-02-0.192D-02-0.524D-02 0.340D-02 0.501D-02 0.132D-03
 Coeff-Com: -0.129D-01-0.979D-02 0.506D-01 0.695D-01-0.104D+00-0.145D+00
 Coeff-Com:  0.653D-01 0.108D+01
 Coeff:     -0.303D-06-0.183D-06-0.698D-05-0.779D-04-0.592D-04 0.587D-03
 Coeff:      0.114D-02-0.192D-02-0.524D-02 0.340D-02 0.501D-02 0.132D-03
 Coeff:     -0.129D-01-0.979D-02 0.506D-01 0.695D-01-0.104D+00-0.145D+00
 Coeff:      0.653D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.60D-04 DE=-9.76D-09 OVMax= 3.28D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.52261021087     Delta-E=       -0.000000003371 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261021087     IErMin=18 ErrMin= 1.61D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-09 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-06-0.464D-04-0.177D-04-0.359D-04-0.345D-03 0.208D-02
 Coeff-Com:  0.676D-02-0.137D-02-0.144D-01 0.551D-02 0.171D-01-0.663D-02
 Coeff-Com: -0.752D-01-0.667D-01 0.151D+00 0.538D-01-0.855D-01-0.422D+00
 Coeff-Com:  0.240D+00 0.120D+01
 Coeff:      0.433D-06-0.464D-04-0.177D-04-0.359D-04-0.345D-03 0.208D-02
 Coeff:      0.676D-02-0.137D-02-0.144D-01 0.551D-02 0.171D-01-0.663D-02
 Coeff:     -0.752D-01-0.667D-01 0.151D+00 0.538D-01-0.855D-01-0.422D+00
 Coeff:      0.240D+00 0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.74D-04 DE=-3.37D-09 OVMax= 4.26D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  1.00D+00
 E= -2747.52261021413     Delta-E=       -0.000000003266 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261021413     IErMin=20 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04 0.815D-04 0.894D-04-0.352D-03-0.157D-02-0.923D-03
 Coeff-Com:  0.365D-02 0.329D-02-0.532D-02-0.579D-02 0.113D-01 0.259D-01
 Coeff-Com: -0.229D-01-0.835D-01 0.622D-01 0.131D+00 0.118D-01-0.977D+00
 Coeff-Com:  0.887D-03 0.185D+01
 Coeff:      0.103D-04 0.815D-04 0.894D-04-0.352D-03-0.157D-02-0.923D-03
 Coeff:      0.365D-02 0.329D-02-0.532D-02-0.579D-02 0.113D-01 0.259D-01
 Coeff:     -0.229D-01-0.835D-01 0.622D-01 0.131D+00 0.118D-01-0.977D+00
 Coeff:      0.887D-03 0.185D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=4.05D-04 DE=-3.27D-09 OVMax= 7.48D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.69D-07    CP:  1.00D+00  2.91D+00
 E= -2747.52261021880     Delta-E=       -0.000000004670 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261021880     IErMin=20 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-10 BMatP= 8.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-04-0.885D-04 0.525D-04-0.754D-04-0.794D-03-0.115D-02
 Coeff-Com:  0.183D-02 0.332D-03-0.328D-02 0.562D-02 0.318D-01 0.288D-01
 Coeff-Com: -0.720D-01-0.329D-01 0.483D-01 0.278D+00-0.163D+00-0.790D+00
 Coeff-Com: -0.112D+00 0.178D+01
 Coeff:     -0.664D-04-0.885D-04 0.525D-04-0.754D-04-0.794D-03-0.115D-02
 Coeff:      0.183D-02 0.332D-03-0.328D-02 0.562D-02 0.318D-01 0.288D-01
 Coeff:     -0.720D-01-0.329D-01 0.483D-01 0.278D+00-0.163D+00-0.790D+00
 Coeff:     -0.112D+00 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=4.30D-04 DE=-4.67D-09 OVMax= 8.73D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.00D+00  3.00D+00  1.98D+00
 E= -2747.52261022259     Delta-E=       -0.000000003789 Rises=F Damp=F
 DIIS: error= 8.05D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022259     IErMin=20 ErrMin= 8.05D-07
 ErrMax= 8.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-10 BMatP= 5.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04 0.195D-03 0.429D-03-0.118D-03-0.222D-02 0.211D-03
 Coeff-Com:  0.318D-02 0.996D-03-0.993D-02-0.144D-01 0.237D-01 0.575D-01
 Coeff-Com: -0.527D-01-0.951D-01 0.180D-01 0.707D+00-0.116D-01-0.148D+01
 Coeff-Com:  0.130D+00 0.172D+01
 Coeff:      0.209D-04 0.195D-03 0.429D-03-0.118D-03-0.222D-02 0.211D-03
 Coeff:      0.318D-02 0.996D-03-0.993D-02-0.144D-01 0.237D-01 0.575D-01
 Coeff:     -0.527D-01-0.951D-01 0.180D-01 0.707D+00-0.116D-01-0.148D+01
 Coeff:      0.130D+00 0.172D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.78D-06 MaxDP=4.50D-04 DE=-3.79D-09 OVMax= 9.09D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2747.52261022500     Delta-E=       -0.000000002412 Rises=F Damp=F
 DIIS: error= 3.97D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022500     IErMin=20 ErrMin= 3.97D-07
 ErrMax= 3.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-10 BMatP= 2.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03 0.502D-03-0.621D-04-0.998D-03 0.311D-03 0.114D-02
 Coeff-Com:  0.986D-03-0.765D-02-0.211D-01-0.162D-02 0.606D-01-0.936D-02
 Coeff-Com: -0.642D-01-0.133D+00 0.355D+00 0.452D+00-0.495D+00-0.102D+01
 Coeff-Com:  0.602D+00 0.128D+01
 Coeff:      0.155D-03 0.502D-03-0.621D-04-0.998D-03 0.311D-03 0.114D-02
 Coeff:      0.986D-03-0.765D-02-0.211D-01-0.162D-02 0.606D-01-0.936D-02
 Coeff:     -0.642D-01-0.133D+00 0.355D+00 0.452D+00-0.495D+00-0.102D+01
 Coeff:      0.602D+00 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=3.31D-04 DE=-2.41D-09 OVMax= 6.82D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.93D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.94D+00  2.64D+00
 E= -2747.52261022583     Delta-E=       -0.000000000824 Rises=F Damp=F
 DIIS: error= 9.61D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022583     IErMin=20 ErrMin= 9.61D-08
 ErrMax= 9.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05-0.135D-03 0.295D-03 0.423D-04-0.557D-03 0.530D-03
 Coeff-Com:  0.140D-02-0.166D-02-0.836D-02 0.139D-02 0.112D-01 0.832D-02
 Coeff-Com: -0.440D-01-0.847D-01 0.148D+00 0.243D+00-0.342D+00-0.284D+00
 Coeff-Com:  0.370D+00 0.982D+00
 Coeff:     -0.272D-05-0.135D-03 0.295D-03 0.423D-04-0.557D-03 0.530D-03
 Coeff:      0.140D-02-0.166D-02-0.836D-02 0.139D-02 0.112D-01 0.832D-02
 Coeff:     -0.440D-01-0.847D-01 0.148D+00 0.243D+00-0.342D+00-0.284D+00
 Coeff:      0.370D+00 0.982D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=8.85D-05 DE=-8.24D-10 OVMax= 1.97D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.20D+00
 E= -2747.52261022590     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 4.10D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022590     IErMin=20 ErrMin= 4.10D-08
 ErrMax= 4.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-12 BMatP= 2.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-04 0.184D-04-0.306D-04-0.152D-03 0.190D-03 0.152D-02
 Coeff-Com:  0.226D-02-0.294D-02-0.759D-02 0.538D-02 0.118D-01-0.214D-02
 Coeff-Com: -0.898D-01 0.188D-02 0.190D+00 0.214D-02-0.239D+00-0.349D-01
 Coeff-Com:  0.468D+00 0.694D+00
 Coeff:     -0.841D-04 0.184D-04-0.306D-04-0.152D-03 0.190D-03 0.152D-02
 Coeff:      0.226D-02-0.294D-02-0.759D-02 0.538D-02 0.118D-01-0.214D-02
 Coeff:     -0.898D-01 0.188D-02 0.190D+00 0.214D-02-0.239D+00-0.349D-01
 Coeff:      0.468D+00 0.694D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.56D-05 DE=-7.37D-11 OVMax= 4.26D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.21D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.22D+00  1.26D+00
 E= -2747.52261022583     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52261022590     IErMin=20 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-13 BMatP= 5.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.183D-04 0.282D-04-0.107D-03 0.105D-03 0.810D-03
 Coeff-Com: -0.390D-04-0.236D-02 0.707D-03 0.333D-02 0.536D-02-0.196D-01
 Coeff-Com: -0.220D-01 0.311D-01 0.515D-01-0.397D-01-0.664D-01 0.263D-01
 Coeff-Com:  0.205D+00 0.826D+00
 Coeff:     -0.288D-04 0.183D-04 0.282D-04-0.107D-03 0.105D-03 0.810D-03
 Coeff:     -0.390D-04-0.236D-02 0.707D-03 0.333D-02 0.536D-02-0.196D-01
 Coeff:     -0.220D-01 0.311D-01 0.515D-01-0.397D-01-0.664D-01 0.263D-01
 Coeff:      0.205D+00 0.826D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.99D-08 MaxDP=5.27D-06 DE= 7.73D-11 OVMax= 4.64D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.23D+00  1.28D+00  1.25D+00
 E= -2747.52261022589     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.52261022590     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-13 BMatP= 7.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-04 0.275D-04-0.115D-03-0.335D-03-0.136D-03 0.802D-03
 Coeff-Com:  0.956D-03-0.123D-02-0.183D-02 0.197D-02 0.138D-01-0.713D-02
 Coeff-Com: -0.313D-01 0.157D-01 0.401D-01-0.141D-01-0.992D-01-0.774D-01
 Coeff-Com:  0.328D+00 0.832D+00
 Coeff:      0.375D-04 0.275D-04-0.115D-03-0.335D-03-0.136D-03 0.802D-03
 Coeff:      0.956D-03-0.123D-02-0.183D-02 0.197D-02 0.138D-01-0.713D-02
 Coeff:     -0.313D-01 0.157D-01 0.401D-01-0.141D-01-0.992D-01-0.774D-01
 Coeff:      0.328D+00 0.832D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=2.30D-06 DE=-6.37D-11 OVMax= 3.33D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.47D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.24D+00  1.29D+00  1.41D+00  1.23D+00
 E= -2747.52261022593     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022593     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-13 BMatP= 3.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.755D-04 0.346D-04-0.325D-03-0.189D-03 0.848D-03
 Coeff-Com: -0.658D-04-0.113D-02-0.210D-02 0.743D-02 0.849D-02-0.128D-01
 Coeff-Com: -0.188D-01 0.165D-01 0.238D-01-0.129D-01-0.787D-01-0.309D+00
 Coeff-Com:  0.377D-02 0.138D+01
 Coeff:     -0.192D-04 0.755D-04 0.346D-04-0.325D-03-0.189D-03 0.848D-03
 Coeff:     -0.658D-04-0.113D-02-0.210D-02 0.743D-02 0.849D-02-0.128D-01
 Coeff:     -0.188D-01 0.165D-01 0.238D-01-0.129D-01-0.787D-01-0.309D+00
 Coeff:      0.377D-02 0.138D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.34D-06 DE=-4.09D-11 OVMax= 5.15D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  7.22D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.24D+00  1.29D+00  1.50D+00  1.49D+00  1.42D+00
 E= -2747.52261022598     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52261022598     IErMin=20 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-13 BMatP= 2.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04 0.759D-04-0.193D-03-0.518D-03 0.224D-03 0.771D-03
 Coeff-Com:  0.174D-03-0.352D-02-0.354D-02 0.105D-01 0.118D-01-0.209D-01
 Coeff-Com: -0.144D-01 0.192D-01 0.490D-01 0.236D-01-0.238D+00-0.626D+00
 Coeff-Com: -0.265D-01 0.182D+01
 Coeff:      0.373D-04 0.759D-04-0.193D-03-0.518D-03 0.224D-03 0.771D-03
 Coeff:      0.174D-03-0.352D-02-0.354D-02 0.105D-01 0.118D-01-0.209D-01
 Coeff:     -0.144D-01 0.192D-01 0.490D-01 0.236D-01-0.238D+00-0.626D+00
 Coeff:     -0.265D-01 0.182D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=1.69D-06 DE=-5.37D-11 OVMax= 8.72D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  9.11D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.25D+00  1.29D+00  1.62D+00  1.86D+00  2.29D+00
                    CP:  2.54D+00
 E= -2747.52261022593     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52261022598     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.49D-14 BMatP= 1.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-05 0.408D-06-0.301D-03-0.219D-03 0.518D-03 0.883D-03
 Coeff-Com: -0.304D-03-0.714D-02-0.607D-03 0.148D-01 0.275D-02-0.194D-01
 Coeff-Com: -0.632D-02 0.369D-01 0.620D-01 0.755D-01-0.380D+00-0.977D+00
 Coeff-Com:  0.886D+00 0.131D+01
 Coeff:      0.665D-05 0.408D-06-0.301D-03-0.219D-03 0.518D-03 0.883D-03
 Coeff:     -0.304D-03-0.714D-02-0.607D-03 0.148D-01 0.275D-02-0.194D-01
 Coeff:     -0.632D-02 0.369D-01 0.620D-01 0.755D-01-0.380D+00-0.977D+00
 Coeff:      0.886D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=1.82D-06 DE= 5.37D-11 OVMax= 9.19D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  9.05D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.26D+00  1.30D+00  1.82D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00
 E= -2747.52261022591     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 5.74D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.52261022598     IErMin=20 ErrMin= 5.74D-09
 ErrMax= 5.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-14 BMatP= 7.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.94D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.02D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.15D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.36D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.55D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.351D-03-0.116D-02-0.153D-02 0.188D-02 0.404D-02-0.238D-02
 Coeff-Com: -0.503D-02-0.685D-03 0.740D-02 0.822D-01 0.995D-01-0.244D+00
 Coeff-Com: -0.337D+00 0.244D+00 0.115D+01
 Coeff:      0.351D-03-0.116D-02-0.153D-02 0.188D-02 0.404D-02-0.238D-02
 Coeff:     -0.503D-02-0.685D-03 0.740D-02 0.822D-01 0.995D-01-0.244D+00
 Coeff:     -0.337D+00 0.244D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=8.58D-07 DE= 1.91D-11 OVMax= 4.50D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  3.61D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.27D+00  1.30D+00  1.90D+00  2.48D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00  1.69D+00
 E= -2747.52261022593     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 3.75D-09 at cycle  34 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.52261022598     IErMin=16 ErrMin= 3.75D-09
 ErrMax= 3.75D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-14 BMatP= 2.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.44D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.418D-03-0.486D-03-0.133D-02 0.176D-02 0.239D-02-0.212D-02
 Coeff-Com: -0.840D-02-0.842D-02 0.408D-01 0.159D+00 0.132D+00-0.453D+00
 Coeff-Com: -0.284D+00 0.664D+00 0.758D+00
 Coeff:      0.418D-03-0.486D-03-0.133D-02 0.176D-02 0.239D-02-0.212D-02
 Coeff:     -0.840D-02-0.842D-02 0.408D-01 0.159D+00 0.132D+00-0.453D+00
 Coeff:     -0.284D+00 0.664D+00 0.758D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.93D-09 MaxDP=1.04D-06 DE=-2.27D-11 OVMax= 2.04D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  1.93D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.27D+00  1.30D+00  1.95D+00  2.58D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.98D+00  1.05D+00
 E= -2747.52261022588     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 2.67D-09 at cycle  35 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.52261022598     IErMin=16 ErrMin= 2.67D-09
 ErrMax= 2.67D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-15 BMatP= 1.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.99D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.280D-03-0.247D-03-0.117D-02 0.153D-02 0.159D-02-0.283D-02
 Coeff-Com: -0.840D-02-0.271D-01 0.141D-01 0.167D+00-0.353D-01-0.229D+00
 Coeff-Com: -0.829D-01 0.206D+00 0.996D+00
 Coeff:      0.280D-03-0.247D-03-0.117D-02 0.153D-02 0.159D-02-0.283D-02
 Coeff:     -0.840D-02-0.271D-01 0.141D-01 0.167D+00-0.353D-01-0.229D+00
 Coeff:     -0.829D-01 0.206D+00 0.996D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.04D-09 MaxDP=3.51D-07 DE= 5.37D-11 OVMax= 8.87D-08

 Error on total polarization charges =  0.01444
 SCF Done:  E(UBHandHLYP) =  -2747.52261023     A.U. after   35 cycles
            NFock= 35  Conv=0.30D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739278136966D+03 PE=-9.666993657805D+03 EE= 2.600447225777D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Sat Jul 31 18:20:17 2021, MaxMem=  4294967296 cpu:      5025.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   384
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    384 NOA=    71 NOB=    70 NVA=   313 NVB=   314

 **** Warning!!: The largest alpha MO coefficient is  0.18546824D+03


 **** Warning!!: The largest beta MO coefficient is  0.18645507D+03

 Leave Link  801 at Sat Jul 31 18:20:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 18:20:18 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 18:20:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 18:24:47 2021, MaxMem=  4294967296 cpu:      4287.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966244 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.08D-14 1.15D-09 XBig12= 1.08D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.08D-14 1.15D-09 XBig12= 6.94D+00 6.02D-01.
     84 vectors produced by pass  2 Test12= 5.08D-14 1.15D-09 XBig12= 3.18D-01 2.05D-01.
     84 vectors produced by pass  3 Test12= 5.08D-14 1.15D-09 XBig12= 6.04D-03 9.19D-03.
     84 vectors produced by pass  4 Test12= 5.08D-14 1.15D-09 XBig12= 6.64D-05 6.08D-04.
     84 vectors produced by pass  5 Test12= 5.08D-14 1.15D-09 XBig12= 5.31D-07 7.37D-05.
     81 vectors produced by pass  6 Test12= 5.08D-14 1.15D-09 XBig12= 6.68D-09 4.87D-06.
     32 vectors produced by pass  7 Test12= 5.08D-14 1.15D-09 XBig12= 5.70D-11 4.89D-07.
      3 vectors produced by pass  8 Test12= 5.08D-14 1.15D-09 XBig12= 4.28D-13 3.96D-08.
      3 vectors produced by pass  9 Test12= 5.08D-14 1.15D-09 XBig12= 4.94D-15 4.47D-09.
      1 vectors produced by pass 10 Test12= 5.08D-14 1.15D-09 XBig12= 7.10D-16 2.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 18:42:37 2021, MaxMem=  4294967296 cpu:     17090.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Sat Jul 31 18:42:46 2021, MaxMem=  4294967296 cpu:       142.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 18:42:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 18:46:22 2021, MaxMem=  4294967296 cpu:      3449.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.45413960D-01 6.19191561D+00-4.08016820D-01
 Polarizability= 1.64278647D+02-7.02259274D-01 1.59750708D+02
                 1.42219483D+00-1.09497513D+00 1.44119531D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005522997   -0.000409921   -0.001659656
      2        6          -0.006941980    0.002176533   -0.002865298
      3        1          -0.000998274    0.000851744   -0.000069440
      4        1          -0.000481091   -0.000125496   -0.000031196
      5        1          -0.000821673   -0.000424761   -0.000285263
      6        6           0.004592819   -0.001778583   -0.003442204
      7        7           0.003000533   -0.013038702    0.000800574
      8        1          -0.001607255    0.000313261    0.003278444
      9        1          -0.000073974   -0.000422446   -0.001304378
     10        1          -0.000219368    0.001014946   -0.000228928
     11        8           0.001453022    0.002213049   -0.002277656
     12        1           0.000831902   -0.000450126   -0.000153356
     13        8          -0.010241996    0.014977903    0.011572695
     14        1           0.005101143    0.000100485    0.002698717
     15        8           0.029847745   -0.006853750   -0.015444661
     16        1           0.003083941    0.002742160    0.000632912
     17        6          -0.029122478    0.015395521   -0.011490642
     18        6          -0.014896254    0.004052091    0.007485752
     19        6           0.002256443   -0.003680638    0.004361657
     20        8           0.006663754   -0.000615209    0.004538565
     21        1          -0.001666613   -0.000770895   -0.001194254
     22        1           0.003103443   -0.001289398   -0.000710122
     23        7           0.036823894    0.045783582    0.052907649
     24        1          -0.000415153    0.000457795   -0.001471902
     25       29          -0.010218255   -0.047054835    0.051438410
     26       17          -0.009369839    0.045487049   -0.033317312
     27        1           0.003587260   -0.021732313   -0.042069160
     28        1          -0.018794695   -0.036919044   -0.021699951
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.052907649 RMS     0.016399654
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 18:46:22 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.056965065 RMS     0.010838608
 Search for a local minimum.
 Step number   4 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10839D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02975  -0.00327  -0.00002   0.00190   0.00215
     Eigenvalues ---    0.00270   0.00316   0.00753   0.01057   0.01363
     Eigenvalues ---    0.01566   0.01932   0.03215   0.03345   0.03446
     Eigenvalues ---    0.03876   0.04251   0.04385   0.04470   0.04677
     Eigenvalues ---    0.04777   0.04805   0.04922   0.05002   0.05692
     Eigenvalues ---    0.05767   0.06187   0.06406   0.06805   0.07206
     Eigenvalues ---    0.10243   0.11901   0.13150   0.13223   0.14245
     Eigenvalues ---    0.14402   0.15041   0.15322   0.16090   0.16358
     Eigenvalues ---    0.16592   0.17251   0.17766   0.18601   0.19144
     Eigenvalues ---    0.19810   0.19984   0.21607   0.22467   0.24793
     Eigenvalues ---    0.25187   0.25859   0.28172   0.30471   0.32070
     Eigenvalues ---    0.33312   0.33851   0.34856   0.35810   0.35882
     Eigenvalues ---    0.35952   0.36019   0.36243   0.36500   0.36941
     Eigenvalues ---    0.36989   0.37189   0.40777   0.45701   0.48210
     Eigenvalues ---    0.48285   0.52190   0.55714   0.56248   0.58252
     Eigenvalues ---    0.86751   0.88231   1.66799
 Eigenvalue     1 is  -2.98D-02 should be greater than     0.000000 Eigenvector:
                          A44       A23       D36       R12       D35
   1                   -0.52965  -0.37498   0.32226   0.29706  -0.23614
                          D34       D41       D37       D39       D33
   1                   -0.19508  -0.19171  -0.18191  -0.15692  -0.14561
 Eigenvalue     2 is  -3.27D-03 should be greater than     0.000000 Eigenvector:
                          D35       D36       D18       D24       D16
   1                   -0.47636  -0.44920  -0.22209  -0.20586  -0.19756
                          D21       D17       D22       D23       D19
   1                   -0.19298  -0.18868  -0.18134  -0.17245  -0.16845
 Eigenvalue     3 is  -2.48D-05 should be greater than     0.000000 Eigenvector:
                          D35       D36       D11       D15       D13
   1                    0.37256   0.36129   0.22754   0.22074   0.20482
                          D10       D17       D23       D14       D16
   1                    0.19473  -0.19175  -0.18827   0.18792  -0.17890
 RFO step:  Lambda=-7.30017922D-02 EMin=-2.97548316D-02
 Quintic linear search produced a step of  0.33793.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.591
 Iteration  1 RMS(Cart)=  0.25904334 RMS(Int)=  0.02857831
 Iteration  2 RMS(Cart)=  0.16950764 RMS(Int)=  0.00684301
 Iteration  3 RMS(Cart)=  0.01064997 RMS(Int)=  0.00132004
 Iteration  4 RMS(Cart)=  0.00005874 RMS(Int)=  0.00131978
 Iteration  5 RMS(Cart)=  0.00000038 RMS(Int)=  0.00131978
 ITry= 1 IFail=0 DXMaxC= 1.41D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88656  -0.00040  -0.00046   0.00239   0.00193   2.88849
    R2        2.04757   0.00051  -0.00044   0.00222   0.00179   2.04935
    R3        2.05441  -0.00045   0.00023   0.00040   0.00063   2.05504
    R4        2.04887   0.00041  -0.00010   0.00018   0.00009   2.04896
    R5        2.85943   0.01595  -0.00172   0.01053   0.00881   2.86824
    R6        2.75927   0.00555  -0.00196  -0.00401  -0.00596   2.75330
    R7        2.05614  -0.00014   0.00011   0.00123   0.00134   2.05748
    R8        2.46792  -0.00316  -0.00388   0.00986   0.00598   2.47390
    R9        2.30082   0.00307   0.00316  -0.00647  -0.00331   2.29751
   R10        1.90536   0.00032  -0.00111  -0.00055  -0.00166   1.90370
   R11        1.90512   0.00035  -0.00045  -0.00094  -0.00139   1.90373
   R12        4.16297  -0.00166   0.05591   0.08593   0.14184   4.30481
   R13        1.81415  -0.00018   0.00036  -0.00120  -0.00084   1.81331
   R14        2.05572   0.00025  -0.00200   0.00219   0.00019   2.05591
   R15        2.31561  -0.00734   0.00654  -0.00784  -0.00130   2.31431
   R16        3.48862   0.03043   0.04757   0.11665   0.16422   3.65284
   R17        2.05246   0.00012   0.00056  -0.00016   0.00040   2.05286
   R18        2.90459  -0.01666   0.00369  -0.03560  -0.03191   2.87268
   R19        2.86067   0.00293  -0.00320  -0.00027  -0.00347   2.85720
   R20        2.85774  -0.02738  -0.02697  -0.02726  -0.05423   2.80350
   R21        2.44958   0.00447  -0.00622  -0.00079  -0.00701   2.44257
   R22        2.05349  -0.00151   0.00053  -0.00290  -0.00238   2.05112
   R23        2.04737   0.00096   0.00011  -0.00007   0.00004   2.04741
   R24        1.81110   0.00262  -0.00008   0.00297   0.00289   1.81399
   R25        2.01345  -0.02612   0.01153  -0.05240  -0.04087   1.97258
   R26        1.99982  -0.02505   0.03108  -0.07325  -0.04217   1.95765
   R27        3.85924   0.05697   0.09505   0.08730   0.18234   4.04158
    A1        1.96010  -0.00195   0.00000   0.00070   0.00068   1.96078
    A2        1.93313   0.00069  -0.00050   0.00994   0.00943   1.94256
    A3        1.90367   0.00002  -0.00006  -0.00618  -0.00624   1.89743
    A4        1.89267   0.00051   0.00013  -0.00050  -0.00039   1.89228
    A5        1.88145   0.00050   0.00118  -0.00434  -0.00317   1.87828
    A6        1.89094   0.00028  -0.00074   0.00002  -0.00070   1.89023
    A7        1.92463  -0.00188  -0.00373   0.02641   0.02275   1.94738
    A8        1.98576  -0.01288   0.00366  -0.01731  -0.01382   1.97193
    A9        1.90650   0.00449  -0.00028  -0.00219  -0.00237   1.90413
   A10        1.85174   0.01735  -0.00875   0.01296   0.00428   1.85601
   A11        1.89333  -0.00796   0.00528  -0.03108  -0.02573   1.86760
   A12        1.89935   0.00105   0.00400   0.01020   0.01421   1.91355
   A13        2.10638  -0.01395   0.00885  -0.02389  -0.01512   2.09126
   A14        2.09210   0.03117  -0.00967   0.03593   0.02618   2.11828
   A15        2.08399  -0.01713   0.00064  -0.01106  -0.01050   2.07349
   A16        1.91876   0.00378   0.00093   0.02368   0.02464   1.94340
   A17        1.93076  -0.00222   0.00523  -0.01150  -0.00656   1.92420
   A18        1.99377  -0.00199  -0.00819  -0.00138  -0.00964   1.98414
   A19        1.84935  -0.00046   0.00036   0.00237   0.00277   1.85212
   A20        1.89676  -0.00192   0.01266  -0.02312  -0.01032   1.88644
   A21        1.86820   0.00286  -0.01036   0.00952  -0.00094   1.86727
   A22        1.98560  -0.00132   0.00008  -0.00442  -0.00434   1.98126
   A23        2.28645  -0.02748  -0.02583  -0.31235  -0.33817   1.94828
   A24        1.80901   0.00018  -0.00769  -0.00245  -0.01013   1.79887
   A25        1.96548  -0.00462   0.00881  -0.02977  -0.02091   1.94457
   A26        1.82014   0.00682   0.00413   0.05372   0.05733   1.87747
   A27        1.95447   0.00955  -0.00476   0.06473   0.06033   2.01480
   A28        1.83597  -0.00797   0.03518  -0.05816  -0.02207   1.81390
   A29        2.05637  -0.00389  -0.03162  -0.02781  -0.05902   1.99735
   A30        2.12022  -0.01670  -0.00307  -0.07128  -0.07446   2.04576
   A31        2.02774   0.01748  -0.01013   0.05463   0.04432   2.07206
   A32        2.13234  -0.00075   0.01272   0.01518   0.02774   2.16008
   A33        1.90178   0.00662  -0.00422   0.00878   0.00457   1.90635
   A34        1.86709  -0.00118  -0.00040  -0.00176  -0.00214   1.86496
   A35        1.91148  -0.00227   0.00009  -0.00321  -0.00311   1.90836
   A36        1.93189  -0.00286   0.00301  -0.01033  -0.00733   1.92456
   A37        1.95506  -0.00207   0.00272  -0.00165   0.00106   1.95612
   A38        1.89443   0.00174  -0.00132   0.00811   0.00677   1.90120
   A39        1.97117   0.00380  -0.00327   0.00491   0.00164   1.97280
   A40        1.99273  -0.03424   0.01560  -0.12932  -0.11137   1.88136
   A41        1.83883   0.00106   0.12502   0.04051   0.16734   2.00617
   A42        1.39378   0.03133   0.06567   0.11838   0.18932   1.58310
   A43        1.50720   0.02465  -0.06759  -0.00151  -0.07199   1.43522
   A44        2.04407   0.00610   0.04008  -0.23583  -0.19750   1.84658
   A45        1.79956  -0.00822  -0.00007  -0.02266  -0.03223   1.76734
    D1        1.09621  -0.00684   0.00230  -0.00216   0.00019   1.09640
    D2       -3.10900   0.00545  -0.00913   0.02162   0.01244  -3.09656
    D3       -0.98296   0.00128  -0.00176   0.02131   0.01956  -0.96340
    D4       -1.02282  -0.00664   0.00248  -0.00909  -0.00657  -1.02939
    D5        1.05515   0.00565  -0.00895   0.01469   0.00569   1.06084
    D6       -3.10199   0.00148  -0.00157   0.01438   0.01280  -3.08919
    D7       -3.10245  -0.00742   0.00373  -0.01127  -0.00748  -3.10993
    D8       -1.02448   0.00487  -0.00770   0.01251   0.00477  -1.01970
    D9        1.10156   0.00071  -0.00032   0.01220   0.01189   1.11346
   D10       -1.10704  -0.00192  -0.01629   0.04118   0.02498  -1.08205
   D11        1.99401   0.00039  -0.02275   0.06923   0.04671   2.04072
   D12        3.01830   0.00388  -0.01277   0.03841   0.02545   3.04375
   D13       -0.16384   0.00618  -0.01923   0.06646   0.04718  -0.11666
   D14        0.98013  -0.00245  -0.01556   0.03509   0.01941   0.99955
   D15       -2.20200  -0.00014  -0.02203   0.06314   0.04114  -2.16086
   D16        0.21502   0.00054  -0.00697  -0.04459  -0.05158   0.16344
   D17        2.25150   0.00094  -0.00292  -0.03424  -0.03713   2.21437
   D18       -1.92247   0.00160  -0.01848  -0.03141  -0.04985  -1.97232
   D19        2.33409   0.00238  -0.01550  -0.01311  -0.02866   2.30543
   D20       -1.91262   0.00278  -0.01145  -0.00276  -0.01421  -1.92683
   D21        0.19660   0.00343  -0.02701   0.00007  -0.02693   0.16967
   D22       -1.91498   0.00274  -0.01189  -0.03751  -0.04945  -1.96443
   D23        0.12150   0.00314  -0.00785  -0.02716  -0.03500   0.08650
   D24        2.23072   0.00379  -0.02340  -0.02433  -0.04772   2.18300
   D25       -0.10447   0.00220  -0.01054   0.03646   0.02571  -0.07876
   D26        3.07748  -0.00121  -0.00398   0.00745   0.00368   3.08117
   D27        2.57233   0.00243   0.02077   0.08462   0.10217   2.67450
   D28       -1.91548   0.00610  -0.00459   0.04618   0.04459  -1.87089
   D29        0.42290   0.00037   0.01553   0.07234   0.08472   0.50762
   D30        2.21827   0.00403  -0.00983   0.03390   0.02714   2.24541
   D31       -1.56726   0.00039   0.01392   0.07600   0.08696  -1.48030
   D32        0.22811   0.00405  -0.01144   0.03757   0.02938   0.25749
   D33       -0.05392  -0.00557   0.03653  -0.15475  -0.11844  -0.17236
   D34        3.00773  -0.00522   0.02918  -0.17405  -0.14466   2.86308
   D35       -1.82735   0.00212   0.07059  -0.25190  -0.17878  -2.00612
   D36        2.41366  -0.00940   0.04739  -0.00809   0.03677   2.45043
   D37        1.90541  -0.00075  -0.00979  -0.11359  -0.12348   1.78193
   D38       -1.15142  -0.00189  -0.00121  -0.09460  -0.09624  -1.24765
   D39       -2.25456  -0.00110  -0.00662  -0.11637  -0.12259  -2.37716
   D40        0.97179  -0.00224   0.00196  -0.09738  -0.09535   0.87644
   D41       -0.00071  -0.00548  -0.02377  -0.15101  -0.17457  -0.17529
   D42       -3.05754  -0.00662  -0.01519  -0.13201  -0.14733   3.07831
   D43        0.95090   0.00058   0.00222  -0.01816  -0.01635   0.93455
   D44       -1.09765  -0.00030   0.00347  -0.01530  -0.01222  -1.10988
   D45        3.06861   0.00090   0.00124  -0.01728  -0.01645   3.05215
   D46       -1.07974  -0.00296   0.00923  -0.03854  -0.02946  -1.10920
   D47       -3.12829  -0.00384   0.01048  -0.03567  -0.02533   3.12956
   D48        1.03797  -0.00264   0.00825  -0.03765  -0.02956   1.00840
   D49        3.07099   0.00289  -0.01037   0.00803  -0.00179   3.06920
   D50        1.02243   0.00201  -0.00912   0.01089   0.00234   1.02477
   D51       -1.09449   0.00321  -0.01136   0.00891  -0.00189  -1.09639
   D52        2.65485   0.01053   0.05143   0.01050   0.05997   2.71482
   D53        1.16102  -0.01684  -0.07369  -0.10860  -0.18127   0.97975
   D54       -1.73026   0.01040   0.05616   0.00685   0.06147  -1.66879
   D55        3.05909  -0.01697  -0.06897  -0.11225  -0.17976   2.87933
   D56        0.46160   0.01367   0.05895   0.02450   0.08246   0.54406
   D57       -1.03224  -0.01370  -0.06617  -0.09460  -0.15877  -1.19100
   D58       -3.08889  -0.00039   0.00296  -0.01638  -0.01275  -3.10165
   D59       -0.02784  -0.00082  -0.00501  -0.04012  -0.04580  -0.07364
         Item               Value     Threshold  Converged?
 Maximum Force            0.056965     0.000450     NO 
 RMS     Force            0.010839     0.000300     NO 
 Maximum Displacement     1.413408     0.001800     NO 
 RMS     Displacement     0.381407     0.001200     NO 
 Predicted change in Energy=-5.140616D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 18:46:23 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.402488   -1.624911    0.422623
      2          6           0       -2.618126   -0.255288   -0.220821
      3          1           0       -3.180903   -1.872452    1.135975
      4          1           0       -1.442187   -1.676046    0.930385
      5          1           0       -2.417308   -2.380676   -0.354693
      6          6           0       -2.564937    0.859353    0.808008
      7          7           0       -1.613008    0.065867   -1.225510
      8          1           0       -3.608720   -0.225488   -0.671662
      9          1           0       -1.034353   -0.732092   -1.433508
     10          1           0       -2.056580    0.323306   -2.092597
     11          8           0       -3.442182    0.891252    1.779216
     12          1           0       -4.113234    0.208699    1.711631
     13          8           0       -1.708378    1.721037    0.763828
     14          1           0        1.783962    0.038798    0.799331
     15          8           0        0.979255    0.881638   -1.817221
     16          1           0        4.184100    0.432445    0.540995
     17          6           0        2.126816    0.900971    0.231242
     18          6           0        1.953412    0.453277   -1.211108
     19          6           0        3.532098    1.297402    0.623756
     20          8           0        2.699429   -0.434286   -1.782407
     21          1           0        3.557727    1.612611    1.662067
     22          1           0        3.417776   -0.737759   -1.222648
     23          7           0        1.117390    1.975696    0.395393
     24          1           0        3.917569    2.097954    0.003773
     25         29           0       -0.250025    1.793522   -0.636617
     26         17           0       -0.847959    3.447798   -1.853142
     27          1           0        1.595451    2.889603    0.234648
     28          1           0        0.915535    2.239330    1.376682
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528525   0.000000
     3  H    1.084471   2.184682   0.000000
     4  H    1.087481   2.174089   1.761810   0.000000
     5  H    1.084261   2.139048   1.750274   1.760338   0.000000
     6  C    2.519221   1.517809   2.819527   2.775570   3.445498
     7  N    2.489649   1.456984   3.433947   2.776927   2.718602
     8  H    2.147287   1.088771   2.482553   3.060153   2.482895
     9  H    2.472679   2.050923   3.536996   2.577861   2.407122
    10  H    3.200240   2.038050   4.063143   3.676045   3.234495
    11  O    3.041773   2.448218   2.849576   3.363259   4.038496
    12  H    2.819631   2.486967   2.351979   3.361115   3.721656
    13  O    3.434178   2.388104   3.901280   3.411565   4.310189
    14  H    4.520641   4.528308   5.330674   3.655941   4.983603
    15  O    4.768215   4.096614   5.797697   4.467043   4.931362
    16  H    6.901439   6.879216   7.740143   6.021002   7.231493
    17  C    5.189538   4.904669   6.056592   4.457310   5.635743
    18  C    5.095272   4.730929   6.105653   4.544238   5.279008
    19  C    6.618132   6.399173   7.441419   5.803355   7.062652
    20  O    5.684127   5.544996   6.720385   5.104331   5.657544
    21  H    6.895066   6.721270   7.604707   6.029077   7.464229
    22  H    6.113054   6.137471   7.098817   5.397701   6.123784
    23  N    5.035340   4.394439   5.816530   4.491422   5.659920
    24  H    7.346991   6.950072   8.211839   6.620323   7.766421
    25  Cu   4.176215   3.158862   5.017120   3.989317   4.711744
    26  Cl   5.773044   4.417104   6.533185   5.861306   6.219270
    27  H    6.033215   5.277501   6.804639   5.527789   6.650218
    28  H    5.181878   4.611062   5.809087   4.592189   5.953986
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.381383   0.000000
     8  H    2.110873   2.091532   0.000000
     9  H    3.146391   1.007394   2.732110   0.000000
    10  H    2.993206   1.007408   2.174712   1.610345   0.000000
    11  O    1.309130   3.613242   2.698453   4.330644   4.151313
    12  H    1.907120   3.859835   2.474497   4.500721   4.326097
    13  O    1.215790   2.589624   3.075857   3.361612   3.199073
    14  H    4.425642   3.954759   5.595953   3.677328   4.816010
    15  O    4.410626   2.781265   4.856702   2.608827   3.099010
    16  H    6.767794   6.071357   7.914004   5.699742   6.774496
    17  C    4.727255   4.099489   5.914434   3.928267   4.820242
    18  C    4.965602   3.587428   5.629302   3.222002   4.107791
    19  C    6.115527   5.604336   7.415429   5.404041   6.289735
    20  O    6.008103   4.376917   6.408596   3.761854   4.825949
    21  H    6.227666   6.121031   7.757762   6.013935   6.876064
    22  H    6.516685   5.094567   7.066659   4.457123   5.643691
    23  N    3.869884   3.705381   5.321648   3.912415   4.358277
    24  H    6.648594   6.018953   7.905671   5.881876   6.575302
    25  Cu   2.884169   2.278005   3.918988   2.762052   2.746826
    26  Cl   4.090206   3.523731   4.744548   4.205034   3.358654
    27  H    4.664706   4.516608   6.132584   4.776535   5.033814
    28  H    3.787005   4.229523   5.544360   4.530847   4.953838
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959561   0.000000
    13  O    2.173852   2.994800   0.000000
    14  H    5.385112   5.969763   3.876549   0.000000
    15  O    5.699435   6.232101   3.819657   2.864311   0.000000
    16  H    7.739758   8.382493   6.035845   2.445886   4.004245
    17  C    5.780143   6.450505   3.957888   1.087942   2.348078
    18  C    6.184358   6.738428   4.349287   2.059702   1.224682
    19  C    7.081004   7.798708   5.259437   2.161224   3.556436
    20  O    7.222298   7.683365   5.527883   2.779794   2.166071
    21  H    7.037954   7.798530   5.343262   2.523379   4.391842
    22  H    7.663151   8.137683   6.022394   2.713078   2.987030
    23  N    4.886786   5.675754   2.861042   2.087835   2.472186
    24  H    7.666437   8.424954   5.689555   3.070068   3.664577
    25  Cu   4.103682   4.790649   2.023189   3.045998   1.932999
    26  Cl   5.143923   5.819054   3.251239   5.058053   3.150425
    27  H    5.635321   6.477484   3.544131   2.912300   2.936287
    28  H    4.579196   5.433614   2.743927   2.435126   3.471080
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.132575   0.000000
    18  C    2.836594   1.520156   0.000000
    19  C    1.086327   1.511966   2.563499   0.000000
    20  O    2.890270   2.483058   1.292552   3.079237   0.000000
    21  H    1.744115   2.145040   3.488985   1.085404   4.097665
    22  H    2.251014   2.542796   1.887608   2.750302   0.959921
    23  N    3.436209   1.483549   2.365911   2.518541   3.612986
    24  H    1.770189   2.165942   2.835280   1.083445   3.329646
    25  Cu   4.785474   2.683132   2.642239   4.017354   3.869785
    26  Cl   6.336076   4.436245   4.150547   5.472123   5.259234
    27  H    3.582259   2.058401   2.855527   2.537147   4.041722
    28  H    3.827103   2.137858   3.311167   2.881064   4.506699
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.723628   0.000000
    23  N    2.773362   3.908026   0.000000
    24  H    1.764932   3.129724   2.830073   0.000000
    25  Cu   4.451477   4.494839   1.722805   4.227483   0.000000
    26  Cl   5.927451   6.009402   3.329503   5.289656   2.138712
    27  H    2.742036   4.313043   1.043843   2.464192   2.316523
    28  H    2.730458   4.677690   1.035942   3.304100   2.368680
                   26         27         28
    26  Cl   0.000000
    27  H    3.262008   0.000000
    28  H    3.873250   1.479656   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.604440    2.421677   -0.553755
      2          6           0        2.507431    0.902994   -0.697208
      3          1           0        3.541852    2.734569   -0.107174
      4          1           0        1.788776    2.814468    0.048758
      5          1           0        2.545322    2.868737   -1.539789
      6          6           0        2.539094    0.211591    0.653607
      7          7           0        1.278937    0.470574   -1.350367
      8          1           0        3.367254    0.542649   -1.259593
      9          1           0        0.771711    1.252720   -1.732222
     10          1           0        1.491609   -0.131969   -2.129201
     11          8           0        3.593125    0.329938    1.420963
     12          1           0        4.312828    0.814340    1.010915
     13          8           0        1.593694   -0.439986    1.053371
     14          1           0       -1.576357    1.791236    1.046144
     15          8           0       -1.460021    0.012625   -1.196017
     16          1           0       -4.005925    1.796123    1.328165
     17          6           0       -2.136113    0.872982    0.881519
     18          6           0       -2.221716    0.789625   -0.633933
     19          6           0       -3.462652    0.897547    1.606593
     20          8           0       -2.957864    1.569159   -1.355809
     21          1           0       -3.304026    0.945375    2.679278
     22          1           0       -3.496925    2.167051   -0.832945
     23          7           0       -1.254825   -0.261360    1.252356
     24          1           0       -4.067239    0.027730    1.379117
     25         29           0       -0.128155   -0.683984    0.019449
     26         17           0       -0.012301   -2.723929   -0.612444
     27          1           0       -1.864793   -1.070506    1.503015
     28          1           0       -0.881615   -0.227086    2.218128
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6866480      0.3791635      0.3237510
 Leave Link  202 at Sat Jul 31 18:46:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1610.8654075850 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.48D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    294.260 Ang**2
 GePol: Cavity volume                                =    301.888 Ang**3
 Leave Link  301 at Sat Jul 31 18:46:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.62D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.33D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 18:46:23 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 18:46:23 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992084   -0.120961    0.009181    0.032461 Ang= -14.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01144139418    
 Leave Link  401 at Sat Jul 31 18:46:26 2021, MaxMem=  4294967296 cpu:        42.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.12D-15 for   1386    634.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2161.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-10 for   1629   1576.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    319.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.59D-15 for   1549      3.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1362.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.79D-16 for   2162    490.
 E= -2747.14348819273    
 DIIS: error= 7.37D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.14348819273     IErMin= 1 ErrMin= 7.37D-02
 ErrMax= 7.37D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D+00 BMatP= 6.60D+00
 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.11D-01 MaxDP=1.72D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.61D-02    CP:  2.00D+00
 E= -2745.04331796499     Delta-E=        2.100170227734 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.28D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.14348819273     IErMin= 2 ErrMin= 6.28D-02
 ErrMax= 6.28D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D+01 BMatP= 6.60D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D+00 0.250D+00
 Coeff:      0.750D+00 0.250D+00
 Gap=    -0.309 Goal=   None    Shift=    0.000
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=1.92D-01 MaxDP=3.06D+01 DE= 2.10D+00 OVMax= 4.81D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.02D-02    CP:  9.89D-01 -2.46D-02
 E= -2746.87229146675     Delta-E=       -1.828973501753 Rises=F Damp=F
 DIIS: error= 3.98D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.14348819273     IErMin= 3 ErrMin= 3.98D-02
 ErrMax= 3.98D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D+00 BMatP= 6.60D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D+00 0.289D+00 0.577D+00
 Coeff:      0.134D+00 0.289D+00 0.577D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.163 Goal=   None    Shift=    0.000
 RMSDP=4.93D-02 MaxDP=7.21D+00 DE=-1.83D+00 OVMax= 2.23D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.58D-02    CP:  1.04D+00  2.11D-01  1.27D-01
 E= -2747.49817937678     Delta-E=       -0.625887910033 Rises=F Damp=F
 DIIS: error= 3.99D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49817937678     IErMin= 4 ErrMin= 3.99D-03
 ErrMax= 3.99D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.35D-02 BMatP= 5.84D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-02 0.265D-01 0.663D-01 0.905D+00
 Coeff:      0.180D-02 0.265D-01 0.663D-01 0.905D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.71D-03 MaxDP=1.07D+00 DE=-6.26D-01 OVMax= 6.48D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.04D-03    CP:  1.06D+00  2.45D-01  1.79D-01  9.38D-01
 E= -2747.51405656271     Delta-E=       -0.015877185930 Rises=F Damp=F
 DIIS: error= 2.21D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.51405656271     IErMin= 5 ErrMin= 2.21D-03
 ErrMax= 2.21D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-02 BMatP= 6.35D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-03-0.754D-02 0.197D-01 0.388D+00 0.600D+00
 Coeff:     -0.525D-03-0.754D-02 0.197D-01 0.388D+00 0.600D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.92D-03 MaxDP=4.08D-01 DE=-1.59D-02 OVMax= 2.45D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.82D-03    CP:  1.06D+00  2.27D-01  1.61D-01  9.81D-01  6.95D-01
 E= -2747.52211613293     Delta-E=       -0.008059570219 Rises=F Damp=F
 DIIS: error= 1.43D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.52211613293     IErMin= 6 ErrMin= 1.43D-03
 ErrMax= 1.43D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.53D-03 BMatP= 4.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-03-0.710D-02 0.221D-01 0.657D-02 0.152D+00 0.827D+00
 Coeff:     -0.533D-03-0.710D-02 0.221D-01 0.657D-02 0.152D+00 0.827D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.12D-03 MaxDP=5.01D-01 DE=-8.06D-03 OVMax= 1.70D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.57D-04    CP:  1.04D+00  2.06D-01  2.04D-01  9.42D-01  6.85D-01
                    CP:  1.22D+00
 E= -2747.52451180321     Delta-E=       -0.002395670284 Rises=F Damp=F
 DIIS: error= 7.24D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.52451180321     IErMin= 7 ErrMin= 7.24D-04
 ErrMax= 7.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-03 BMatP= 9.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.181D-02 0.120D-01-0.103D+00-0.111D+00 0.279D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.115D-04-0.181D-02 0.120D-01-0.103D+00-0.111D+00 0.279D+00
 Coeff:      0.925D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.20D-03 MaxDP=3.33D-01 DE=-2.40D-03 OVMax= 1.69D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  1.03D+00  1.91D-01  2.32D-01  9.17D-01  6.36D-01
                    CP:  1.49D+00  1.59D+00
 E= -2747.52570654973     Delta-E=       -0.001194746512 Rises=F Damp=F
 DIIS: error= 4.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.52570654973     IErMin= 8 ErrMin= 4.35D-04
 ErrMax= 4.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-04 BMatP= 2.14D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.358D-03-0.376D-03-0.173D-01-0.458D-01-0.999D-01
 Coeff-Com:  0.329D+00 0.834D+00
 Coeff:      0.102D-03 0.358D-03-0.376D-03-0.173D-01-0.458D-01-0.999D-01
 Coeff:      0.329D+00 0.834D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.32D-04 MaxDP=9.10D-02 DE=-1.19D-03 OVMax= 1.30D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  1.03D+00  1.90D-01  2.32D-01  9.14D-01  6.19D-01
                    CP:  1.54D+00  1.85D+00  1.40D+00
 E= -2747.52631099929     Delta-E=       -0.000604449561 Rises=F Damp=F
 DIIS: error= 4.18D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.52631099929     IErMin= 9 ErrMin= 4.18D-04
 ErrMax= 4.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-04 BMatP= 4.62D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-04 0.442D-03-0.190D-02 0.160D-01 0.159D-01-0.594D-01
 Coeff-Com: -0.894D-01 0.185D+00 0.933D+00
 Coeff:     -0.429D-04 0.442D-03-0.190D-02 0.160D-01 0.159D-01-0.594D-01
 Coeff:     -0.894D-01 0.185D+00 0.933D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.92D-04 MaxDP=5.89D-02 DE=-6.04D-04 OVMax= 1.19D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.96D-05    CP:  1.03D+00  1.90D-01  2.32D-01  9.12D-01  5.98D-01
                    CP:  1.57D+00  2.02D+00  1.95D+00  1.86D+00
 E= -2747.52682411293     Delta-E=       -0.000513113639 Rises=F Damp=F
 DIIS: error= 3.93D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.52682411293     IErMin=10 ErrMin= 3.93D-04
 ErrMax= 3.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 2.84D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-03-0.504D-03 0.161D-02 0.800D-02 0.481D-01 0.140D+00
 Coeff-Com: -0.330D+00-0.104D+01-0.372D+00 0.254D+01
 Coeff:     -0.138D-03-0.504D-03 0.161D-02 0.800D-02 0.481D-01 0.140D+00
 Coeff:     -0.330D+00-0.104D+01-0.372D+00 0.254D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.38D-03 MaxDP=2.36D-01 DE=-5.13D-04 OVMax= 4.00D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.46D-04    CP:  1.02D+00  1.89D-01  2.34D-01  8.98D-01  5.26D-01
                    CP:  1.63D+00  2.54D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.52820664657     Delta-E=       -0.001382533643 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.52820664657     IErMin=11 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-04 BMatP= 2.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.753D-03 0.276D-02-0.430D-02 0.564D-02 0.653D-01
 Coeff-Com:  0.104D+00-0.287D+00-0.101D+01 0.296D+00 0.183D+01
 Coeff:     -0.130D-03-0.753D-03 0.276D-02-0.430D-02 0.564D-02 0.653D-01
 Coeff:      0.104D+00-0.287D+00-0.101D+01 0.296D+00 0.183D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.71D-03 MaxDP=2.94D-01 DE=-1.38D-03 OVMax= 5.74D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.34D-04    CP:  1.02D+00  1.89D-01  2.34D-01  8.76D-01  4.54D-01
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.52926881402     Delta-E=       -0.001062167450 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.52926881402     IErMin=12 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-05 BMatP= 1.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.883D-04-0.371D-03 0.154D-02 0.525D-02-0.377D-02-0.235D-01
 Coeff-Com:  0.185D+00 0.227D+00-0.357D+00-0.792D+00 0.906D+00 0.851D+00
 Coeff:     -0.883D-04-0.371D-03 0.154D-02 0.525D-02-0.377D-02-0.235D-01
 Coeff:      0.185D+00 0.227D+00-0.357D+00-0.792D+00 0.906D+00 0.851D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.61D-04 MaxDP=8.27D-02 DE=-1.06D-03 OVMax= 2.33D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.91D-04    CP:  1.01D+00  1.89D-01  2.34D-01  8.67D-01  4.32D-01
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00
 E= -2747.52951811677     Delta-E=       -0.000249302753 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.52951811677     IErMin=13 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-05 BMatP= 7.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04-0.180D-04-0.154D-03 0.931D-02 0.141D-01-0.521D-02
 Coeff-Com: -0.990D-01-0.838D-01 0.240D+00 0.311D+00-0.743D+00-0.442D+00
 Coeff-Com:  0.180D+01
 Coeff:     -0.227D-04-0.180D-04-0.154D-03 0.931D-02 0.141D-01-0.521D-02
 Coeff:     -0.990D-01-0.838D-01 0.240D+00 0.311D+00-0.743D+00-0.442D+00
 Coeff:      0.180D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.91D-04 MaxDP=8.87D-02 DE=-2.49D-04 OVMax= 2.42D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.01D+00  1.89D-01  2.36D-01  8.58D-01  4.15D-01
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00  1.95D+00
 E= -2747.52967440084     Delta-E=       -0.000156284064 Rises=F Damp=F
 DIIS: error= 6.57D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.52967440084     IErMin=14 ErrMin= 6.57D-05
 ErrMax= 6.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.26D-06 BMatP= 2.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.103D-04-0.266D-04 0.413D-03 0.877D-02 0.209D-01
 Coeff-Com: -0.889D-01-0.180D+00-0.305D-02 0.471D+00-0.344D+00-0.530D+00
 Coeff-Com:  0.754D+00 0.891D+00
 Coeff:     -0.145D-04-0.103D-04-0.266D-04 0.413D-03 0.877D-02 0.209D-01
 Coeff:     -0.889D-01-0.180D+00-0.305D-02 0.471D+00-0.344D+00-0.530D+00
 Coeff:      0.754D+00 0.891D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=7.52D-02 DE=-1.56D-04 OVMax= 1.33D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.56D-04    CP:  1.01D+00  1.88D-01  2.36D-01  8.51D-01  4.05D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  7.68D-01
 E= -2747.52971057820     Delta-E=       -0.000036177362 Rises=F Damp=F
 DIIS: error= 3.65D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.52971057820     IErMin=15 ErrMin= 3.65D-05
 ErrMax= 3.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-06 BMatP= 9.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-05-0.102D-04 0.849D-04-0.634D-03 0.250D-02 0.132D-01
 Coeff-Com: -0.285D-01-0.953D-01-0.335D-01 0.233D+00-0.234D-01-0.217D+00
 Coeff-Com: -0.905D-01 0.429D+00 0.811D+00
 Coeff:     -0.213D-05-0.102D-04 0.849D-04-0.634D-03 0.250D-02 0.132D-01
 Coeff:     -0.285D-01-0.953D-01-0.335D-01 0.233D+00-0.234D-01-0.217D+00
 Coeff:     -0.905D-01 0.429D+00 0.811D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.96D-05 MaxDP=9.28D-03 DE=-3.62D-05 OVMax= 2.53D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.96D-05    CP:  1.01D+00  1.88D-01  2.36D-01  8.51D-01  4.08D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.68D+00  1.25D+00  9.95D-01
 E= -2747.52971554332     Delta-E=       -0.000004965119 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.52971554332     IErMin=16 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-06 BMatP= 4.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-05-0.428D-05 0.440D-04-0.412D-03-0.115D-02 0.564D-03
 Coeff-Com:  0.132D-01 0.837D-02-0.206D-01-0.327D-01 0.868D-01 0.570D-01
 Coeff-Com: -0.233D+00-0.735D-01 0.295D+00 0.900D+00
 Coeff:      0.313D-05-0.428D-05 0.440D-04-0.412D-03-0.115D-02 0.564D-03
 Coeff:      0.132D-01 0.837D-02-0.206D-01-0.327D-01 0.868D-01 0.570D-01
 Coeff:     -0.233D+00-0.735D-01 0.295D+00 0.900D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.15D-05 MaxDP=6.12D-03 DE=-4.97D-06 OVMax= 1.89D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.01D+00  1.88D-01  2.36D-01  8.50D-01  4.08D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00  1.33D+00  1.07D+00
                    CP:  1.32D+00
 E= -2747.52971803975     Delta-E=       -0.000002496433 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.52971803975     IErMin=17 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-06 0.403D-05-0.666D-04 0.281D-03-0.164D-02-0.795D-02
 Coeff-Com:  0.209D-01 0.637D-01 0.125D-01-0.156D+00 0.299D-01 0.138D+00
 Coeff-Com:  0.158D-01-0.249D+00-0.269D+00 0.114D+00 0.129D+01
 Coeff:     -0.667D-06 0.403D-05-0.666D-04 0.281D-03-0.164D-02-0.795D-02
 Coeff:      0.209D-01 0.637D-01 0.125D-01-0.156D+00 0.299D-01 0.138D+00
 Coeff:      0.158D-01-0.249D+00-0.269D+00 0.114D+00 0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.37D-05 MaxDP=1.09D-02 DE=-2.50D-06 OVMax= 1.86D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.30D-06    CP:  1.01D+00  1.88D-01  2.36D-01  8.49D-01  4.09D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.82D+00  1.21D+00  1.21D+00
                    CP:  1.42D+00  2.39D+00
 E= -2747.52972043253     Delta-E=       -0.000002392783 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.52972043253     IErMin=18 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-07 BMatP= 8.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-05 0.134D-04-0.332D-04 0.668D-03 0.524D-03-0.313D-02
 Coeff-Com: -0.109D-01 0.798D-02 0.517D-01-0.985D-03-0.885D-01-0.151D-01
 Coeff-Com:  0.171D+00-0.346D-01-0.290D+00-0.106D+01 0.167D+00 0.210D+01
 Coeff:      0.215D-05 0.134D-04-0.332D-04 0.668D-03 0.524D-03-0.313D-02
 Coeff:     -0.109D-01 0.798D-02 0.517D-01-0.985D-03-0.885D-01-0.151D-01
 Coeff:      0.171D+00-0.346D-01-0.290D+00-0.106D+01 0.167D+00 0.210D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.32D-05 MaxDP=1.02D-02 DE=-2.39D-06 OVMax= 2.84D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.01D+00  1.88D-01  2.36D-01  8.48D-01  4.12D-01
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00  1.31D+00  1.31D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00
 E= -2747.52972396982     Delta-E=       -0.000003537290 Rises=F Damp=F
 DIIS: error= 8.06D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.52972396982     IErMin=19 ErrMin= 8.06D-06
 ErrMax= 8.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-07 BMatP= 5.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-06-0.172D-05 0.261D-04-0.265D-04 0.109D-02 0.338D-02
 Coeff-Com: -0.176D-01-0.362D-01 0.127D-01 0.945D-01-0.549D-01-0.945D-01
 Coeff-Com:  0.692D-01 0.167D+00 0.157D+00-0.535D+00-0.102D+01 0.970D+00
 Coeff-Com:  0.129D+01
 Coeff:      0.611D-06-0.172D-05 0.261D-04-0.265D-04 0.109D-02 0.338D-02
 Coeff:     -0.176D-01-0.362D-01 0.127D-01 0.945D-01-0.549D-01-0.945D-01
 Coeff:      0.692D-01 0.167D+00 0.157D+00-0.535D+00-0.102D+01 0.970D+00
 Coeff:      0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.26D-05 MaxDP=9.56D-03 DE=-3.54D-06 OVMax= 1.89D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.01D+00  1.88D-01  2.36D-01  8.46D-01  4.14D-01
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  1.28D+00  1.41D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2747.52972516405     Delta-E=       -0.000001194227 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972516405     IErMin=20 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.969D-06 0.108D-05 0.204D-04-0.198D-03-0.116D-03 0.103D-02
 Coeff-Com: -0.544D-03-0.658D-02-0.378D-02 0.124D-01 0.513D-02-0.819D-02
 Coeff-Com: -0.255D-01 0.292D-01 0.117D+00 0.124D+00-0.291D+00-0.188D+00
 Coeff-Com:  0.205D+00 0.103D+01
 Coeff:      0.969D-06 0.108D-05 0.204D-04-0.198D-03-0.116D-03 0.103D-02
 Coeff:     -0.544D-03-0.658D-02-0.378D-02 0.124D-01 0.513D-02-0.819D-02
 Coeff:     -0.255D-01 0.292D-01 0.117D+00 0.124D+00-0.291D+00-0.188D+00
 Coeff:      0.205D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.24D-03 DE=-1.19D-06 OVMax= 3.58D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.52972523391     Delta-E=       -0.000000069855 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972523391     IErMin=20 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D-09 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-06 0.331D-05-0.448D-04-0.215D-03-0.219D-03 0.256D-02
 Coeff-Com:  0.385D-02-0.195D-02-0.115D-01 0.904D-02 0.118D-01-0.183D-01
 Coeff-Com: -0.164D-01 0.108D-01 0.108D+00 0.610D-01-0.189D+00-0.113D+00
 Coeff-Com:  0.315D+00 0.829D+00
 Coeff:     -0.191D-06 0.331D-05-0.448D-04-0.215D-03-0.219D-03 0.256D-02
 Coeff:      0.385D-02-0.195D-02-0.115D-01 0.904D-02 0.118D-01-0.183D-01
 Coeff:     -0.164D-01 0.108D-01 0.108D+00 0.610D-01-0.189D+00-0.113D+00
 Coeff:      0.315D+00 0.829D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.38D-04 DE=-6.99D-08 OVMax= 6.85D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  1.00D+00
 E= -2747.52972524110     Delta-E=       -0.000000007194 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972524110     IErMin=20 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-09 BMatP= 5.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-07 0.293D-04-0.250D-04-0.245D-03 0.616D-03 0.222D-02
 Coeff-Com:  0.502D-03-0.535D-02 0.132D-02 0.424D-02 0.421D-03-0.969D-02
 Coeff-Com: -0.228D-01-0.884D-03 0.872D-01-0.138D-01-0.778D-01-0.147D+00
 Coeff-Com:  0.273D+00 0.909D+00
 Coeff:     -0.332D-07 0.293D-04-0.250D-04-0.245D-03 0.616D-03 0.222D-02
 Coeff:      0.502D-03-0.535D-02 0.132D-02 0.424D-02 0.421D-03-0.969D-02
 Coeff:     -0.228D-01-0.884D-03 0.872D-01-0.138D-01-0.778D-01-0.147D+00
 Coeff:      0.273D+00 0.909D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.07D-04 DE=-7.19D-09 OVMax= 3.76D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  1.00D+00  1.48D+00
 E= -2747.52972524533     Delta-E=       -0.000000004232 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972524533     IErMin=20 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-05 0.677D-04 0.552D-04-0.974D-03-0.141D-02 0.650D-03
 Coeff-Com:  0.418D-02-0.328D-02-0.478D-02 0.729D-02 0.776D-02-0.149D-02
 Coeff-Com: -0.414D-01-0.341D-01 0.700D-01 0.573D-01-0.918D-01-0.368D+00
 Coeff-Com: -0.223D+00 0.162D+01
 Coeff:      0.796D-05 0.677D-04 0.552D-04-0.974D-03-0.141D-02 0.650D-03
 Coeff:      0.418D-02-0.328D-02-0.478D-02 0.729D-02 0.776D-02-0.149D-02
 Coeff:     -0.414D-01-0.341D-01 0.700D-01 0.573D-01-0.918D-01-0.368D+00
 Coeff:     -0.223D+00 0.162D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.79D-04 DE=-4.23D-09 OVMax= 4.83D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.13D-07    CP:  1.00D+00  1.99D+00  1.80D+00
 E= -2747.52972525054     Delta-E=       -0.000000005211 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525054     IErMin=20 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-04 0.176D-03-0.483D-03-0.166D-02-0.212D-03 0.386D-02
 Coeff-Com: -0.110D-02-0.291D-02 0.513D-03 0.683D-02 0.136D-01-0.426D-02
 Coeff-Com: -0.657D-01 0.205D-01 0.674D-01 0.947D-01-0.268D+00-0.749D+00
 Coeff-Com:  0.191D+00 0.169D+01
 Coeff:      0.412D-04 0.176D-03-0.483D-03-0.166D-02-0.212D-03 0.386D-02
 Coeff:     -0.110D-02-0.291D-02 0.513D-03 0.683D-02 0.136D-01-0.426D-02
 Coeff:     -0.657D-01 0.205D-01 0.674D-01 0.947D-01-0.268D+00-0.749D+00
 Coeff:      0.191D+00 0.169D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=3.21D-04 DE=-5.21D-09 OVMax= 5.89D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.00D+00  2.73D+00  3.00D+00  1.90D+00
 E= -2747.52972525562     Delta-E=       -0.000000005080 Rises=F Damp=F
 DIIS: error= 6.09D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525562     IErMin=20 ErrMin= 6.09D-07
 ErrMax= 6.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-04 0.188D-03-0.158D-03-0.245D-03-0.188D-03 0.937D-03
 Coeff-Com:  0.115D-02-0.370D-02-0.151D-02 0.683D-02 0.226D-01-0.377D-02
 Coeff-Com: -0.329D-01-0.155D-01 0.855D-01 0.169D+00-0.611D-01-0.111D+01
 Coeff-Com:  0.482D+00 0.146D+01
 Coeff:      0.706D-04 0.188D-03-0.158D-03-0.245D-03-0.188D-03 0.937D-03
 Coeff:      0.115D-02-0.370D-02-0.151D-02 0.683D-02 0.226D-01-0.377D-02
 Coeff:     -0.329D-01-0.155D-01 0.855D-01 0.169D+00-0.611D-01-0.111D+01
 Coeff:      0.482D+00 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=3.02D-04 DE=-5.08D-09 OVMax= 5.87D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  1.00D+00  3.00D+00  3.00D+00  2.83D+00  1.94D+00
 E= -2747.52972525838     Delta-E=       -0.000000002758 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525838     IErMin=20 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 4.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-04 0.719D-04 0.191D-03-0.267D-03 0.848D-04 0.372D-03
 Coeff-Com: -0.107D-02-0.108D-02 0.691D-03 0.428D-02 0.108D-01-0.774D-02
 Coeff-Com: -0.206D-01-0.101D-01 0.100D+00 0.197D+00-0.195D+00-0.414D+00
 Coeff-Com:  0.130D+00 0.121D+01
 Coeff:     -0.388D-04 0.719D-04 0.191D-03-0.267D-03 0.848D-04 0.372D-03
 Coeff:     -0.107D-02-0.108D-02 0.691D-03 0.428D-02 0.108D-01-0.774D-02
 Coeff:     -0.206D-01-0.101D-01 0.100D+00 0.197D+00-0.195D+00-0.414D+00
 Coeff:      0.130D+00 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.01D-07 MaxDP=1.13D-04 DE=-2.76D-09 OVMax= 2.42D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.54D+00
 E= -2747.52972525876     Delta-E=       -0.000000000380 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525876     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03 0.584D-04-0.387D-03 0.104D-03 0.265D-03-0.916D-05
 Coeff-Com: -0.682D-03-0.161D-02-0.909D-03 0.820D-02 0.101D-03-0.789D-02
 Coeff-Com: -0.226D-01 0.763D-02 0.891D-01 0.160D+00-0.240D+00-0.303D+00
 Coeff-Com:  0.377D+00 0.935D+00
 Coeff:      0.151D-03 0.584D-04-0.387D-03 0.104D-03 0.265D-03-0.916D-05
 Coeff:     -0.682D-03-0.161D-02-0.909D-03 0.820D-02 0.101D-03-0.789D-02
 Coeff:     -0.226D-01 0.763D-02 0.891D-01 0.160D+00-0.240D+00-0.303D+00
 Coeff:      0.377D+00 0.935D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.04D-07 MaxDP=3.73D-05 DE=-3.80D-10 OVMax= 7.73D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.78D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.71D+00  1.34D+00
 E= -2747.52972525883     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 7.00D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525883     IErMin=20 ErrMin= 7.00D-08
 ErrMax= 7.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-11 BMatP= 3.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04 0.493D-04-0.125D-03-0.189D-03 0.595D-03 0.374D-03
 Coeff-Com: -0.101D-02-0.412D-02-0.235D-02 0.660D-02 0.701D-02-0.754D-02
 Coeff-Com: -0.355D-01-0.309D-01 0.144D+00 0.397D-01-0.169D+00-0.252D+00
 Coeff-Com:  0.276D+00 0.103D+01
 Coeff:      0.100D-04 0.493D-04-0.125D-03-0.189D-03 0.595D-03 0.374D-03
 Coeff:     -0.101D-02-0.412D-02-0.235D-02 0.660D-02 0.701D-02-0.754D-02
 Coeff:     -0.355D-01-0.309D-01 0.144D+00 0.397D-01-0.169D+00-0.252D+00
 Coeff:      0.276D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.16D-05 DE=-6.91D-11 OVMax= 3.14D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.79D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.78D+00  1.49D+00  9.26D-01
 E= -2747.52972525876     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52972525883     IErMin=20 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-05-0.364D-05 0.207D-04-0.440D-04-0.313D-04 0.164D-03
 Coeff-Com:  0.122D-02-0.600D-04-0.202D-02-0.217D-03 0.456D-02 0.928D-03
 Coeff-Com: -0.187D-01-0.372D-01 0.552D-01 0.613D-01-0.102D+00-0.170D+00
 Coeff-Com:  0.719D-01 0.113D+01
 Coeff:      0.363D-05-0.364D-05 0.207D-04-0.440D-04-0.313D-04 0.164D-03
 Coeff:      0.122D-02-0.600D-04-0.202D-02-0.217D-03 0.456D-02 0.928D-03
 Coeff:     -0.187D-01-0.372D-01 0.552D-01 0.613D-01-0.102D+00-0.170D+00
 Coeff:      0.719D-01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.49D-08 MaxDP=9.33D-06 DE= 7.37D-11 OVMax= 1.29D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.81D+00  1.46D+00  1.00D+00  1.10D+00
 E= -2747.52972525889     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52972525889     IErMin=20 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-13 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.290D-04-0.117D-03-0.230D-04 0.336D-03 0.770D-03
 Coeff-Com: -0.345D-03-0.111D-02-0.466D-03 0.310D-02 0.504D-02-0.318D-02
 Coeff-Com: -0.333D-01 0.144D-01 0.434D-01 0.881D-02-0.922D-01-0.135D+00
 Coeff-Com:  0.151D+00 0.104D+01
 Coeff:      0.167D-04 0.290D-04-0.117D-03-0.230D-04 0.336D-03 0.770D-03
 Coeff:     -0.345D-03-0.111D-02-0.466D-03 0.310D-02 0.504D-02-0.318D-02
 Coeff:     -0.333D-01 0.144D-01 0.434D-01 0.881D-02-0.922D-01-0.135D+00
 Coeff:      0.151D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=5.52D-06 DE=-1.37D-10 OVMax= 5.43D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  6.21D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.81D+00  1.44D+00  9.86D-01  1.20D+00  1.44D+00
 E= -2747.52972525884     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 5.39D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52972525889     IErMin=20 ErrMin= 5.39D-09
 ErrMax= 5.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-13 BMatP= 3.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-05-0.126D-04-0.344D-04-0.723D-05-0.219D-03 0.211D-03
 Coeff-Com:  0.407D-03-0.393D-03-0.138D-02 0.143D-02 0.668D-02 0.410D-02
 Coeff-Com: -0.146D-01-0.107D-01 0.288D-01 0.375D-01-0.423D-01-0.282D+00
 Coeff-Com:  0.175D+00 0.110D+01
 Coeff:      0.944D-05-0.126D-04-0.344D-04-0.723D-05-0.219D-03 0.211D-03
 Coeff:      0.407D-03-0.393D-03-0.138D-02 0.143D-02 0.668D-02 0.410D-02
 Coeff:     -0.146D-01-0.107D-01 0.288D-01 0.375D-01-0.423D-01-0.282D+00
 Coeff:      0.175D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.91D-06 DE= 5.64D-11 OVMax= 2.58D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  7.67D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.81D+00  1.46D+00  1.02D+00  1.18D+00  1.38D+00
                    CP:  4.98D-01
 E= -2747.52972525887     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.30D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.52972525889     IErMin=20 ErrMin= 4.30D-09
 ErrMax= 4.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.409D-05-0.104D-04-0.112D-03-0.458D-05 0.222D-03
 Coeff-Com:  0.146D-05-0.450D-03-0.137D-03 0.180D-02 0.354D-02-0.484D-02
 Coeff-Com: -0.566D-02 0.675D-02 0.155D-01 0.294D-02-0.671D-01-0.109D+00
 Coeff-Com:  0.212D+00 0.945D+00
 Coeff:     -0.102D-05-0.409D-05-0.104D-04-0.112D-03-0.458D-05 0.222D-03
 Coeff:      0.146D-05-0.450D-03-0.137D-03 0.180D-02 0.354D-02-0.484D-02
 Coeff:     -0.566D-02 0.675D-02 0.155D-01 0.294D-02-0.671D-01-0.109D+00
 Coeff:      0.212D+00 0.945D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.38D-09 MaxDP=8.42D-07 DE=-3.55D-11 OVMax= 1.33D-07

 Error on total polarization charges =  0.01504
 SCF Done:  E(UBHandHLYP) =  -2747.52972526     A.U. after   32 cycles
            NFock= 32  Conv=0.54D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739754463884D+03 PE=-9.729300738485D+03 EE= 2.631151141757D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Sat Jul 31 18:51:23 2021, MaxMem=  4294967296 cpu:      4711.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15082029D+03


 **** Warning!!: The largest beta MO coefficient is  0.15415215D+03

 Leave Link  801 at Sat Jul 31 18:51:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 18:51:24 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 18:51:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 18:55:56 2021, MaxMem=  4294967296 cpu:      4332.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+02 1.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 6.97D+00 4.77D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.06D-01 8.85D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-03 8.46D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.36D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-07 2.75D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-09 2.68D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.34D-11 3.05D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.00D-13 2.82D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-15 4.71D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.76D-15 4.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      153.64 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 19:14:08 2021, MaxMem=  4294967296 cpu:     17420.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Sat Jul 31 19:14:17 2021, MaxMem=  4294967296 cpu:       144.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 19:14:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 19:17:56 2021, MaxMem=  4294967296 cpu:      3493.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.55862694D-01 6.07512982D+00 1.58840843D+00
 Polarizability= 1.62069912D+02-1.57588191D+00 1.56522964D+02
                -1.75246058D+00-1.46742423D+00 1.42337300D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002717556   -0.000174762   -0.000301906
      2        6          -0.002133823    0.003387043    0.000093707
      3        1          -0.000232960    0.000993902    0.000096887
      4        1          -0.000610262    0.000811486   -0.000423859
      5        1          -0.000773772   -0.000291213   -0.000302775
      6        6           0.002903508   -0.001991889    0.000011207
      7        7          -0.000860480   -0.002371520   -0.004689102
      8        1          -0.000249578   -0.000607521    0.001354331
      9        1          -0.000089582   -0.000621300    0.000474610
     10        1           0.000628539    0.000859439   -0.000823981
     11        8           0.000294419    0.001330268   -0.001808058
     12        1          -0.000061817   -0.000438968    0.000228223
     13        8          -0.005953224    0.004385964    0.014856202
     14        1           0.001809648    0.001068901    0.005036288
     15        8           0.022174674   -0.012596046   -0.014195983
     16        1           0.002528781    0.002138526    0.000141441
     17        6          -0.003295236   -0.002708226    0.000501568
     18        6          -0.017136445    0.005772474   -0.001693991
     19        6           0.002863175   -0.004868727    0.002913218
     20        8           0.008351625    0.000210840    0.004238445
     21        1          -0.001316776   -0.000258821   -0.000787527
     22        1           0.002335493   -0.001322684   -0.001159465
     23        7           0.098130962    0.058204409    0.087904660
     24        1          -0.000091106    0.000579108   -0.001446871
     25       29          -0.090909969   -0.036137245   -0.042336634
     26       17          -0.014314065    0.033317878   -0.024107157
     27        1          -0.006013024   -0.019132698   -0.016867101
     28        1          -0.000696260   -0.029538617   -0.006906380
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.098130962 RMS     0.021085552
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 19:17:56 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.385754934 RMS     0.054032259
 Search for a local minimum.
 Step number   5 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54032D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.12D-03 DEPred=-5.14D-02 R= 1.38D-01
 Trust test= 1.38D-01 RLast= 8.24D-01 DXMaxT set to 5.05D-01
 ITU=  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.22458  -0.04018  -0.02174  -0.00496   0.00071
     Eigenvalues ---    0.00254   0.00297   0.00992   0.01232   0.01554
     Eigenvalues ---    0.01591   0.02112   0.02919   0.03332   0.03628
     Eigenvalues ---    0.03844   0.04411   0.04633   0.04702   0.04761
     Eigenvalues ---    0.04825   0.04890   0.05246   0.05696   0.06073
     Eigenvalues ---    0.06356   0.06557   0.06869   0.07217   0.08140
     Eigenvalues ---    0.09455   0.11702   0.12100   0.13136   0.13512
     Eigenvalues ---    0.14344   0.15663   0.16027   0.16638   0.17098
     Eigenvalues ---    0.17593   0.17721   0.18486   0.19173   0.19861
     Eigenvalues ---    0.21382   0.21440   0.23074   0.24290   0.26862
     Eigenvalues ---    0.27972   0.29278   0.30444   0.31031   0.34373
     Eigenvalues ---    0.34743   0.35806   0.35971   0.36326   0.36426
     Eigenvalues ---    0.36444   0.36919   0.37005   0.37180   0.38100
     Eigenvalues ---    0.39254   0.40769   0.48507   0.48570   0.48826
     Eigenvalues ---    0.52138   0.54745   0.55941   0.56555   0.86462
     Eigenvalues ---    0.87151   1.60936  10.19146
 Eigenvalue     1 is  -2.25D-01 should be greater than     0.000000 Eigenvector:
                          D33       D34       A23       D42       R12
   1                   -0.65607  -0.55938  -0.23230  -0.19722  -0.13478
                          D40       D38       D54       D41       R27
   1                   -0.11740  -0.11386   0.10478  -0.09602   0.08737
 Eigenvalue     2 is  -4.02D-02 should be greater than     0.000000 Eigenvector:
                          D41       D37       D39       D42       D33
   1                    0.50277   0.39757   0.38299   0.32354  -0.28125
                          D38       D40       D54       D55       D34
   1                    0.21834   0.20376  -0.14998  -0.13169  -0.11537
 Eigenvalue     3 is  -2.17D-02 should be greater than     0.000000 Eigenvector:
                          D35       D36       R12       D34       D33
   1                   -0.64538  -0.60087  -0.30856   0.09234   0.08923
                          D21       D29       D19       R27       D18
   1                   -0.08499  -0.08401  -0.08390   0.07837  -0.07820
 Eigenvalue     4 is  -4.96D-03 should be greater than     0.000000 Eigenvector:
                          D11       D15       D13       D10       D14
   1                    0.34805   0.32605   0.32047   0.29922   0.27721
                          D12       D18       D24       D21       D16
   1                    0.27163  -0.25728  -0.24240  -0.22238  -0.17970
 RFO step:  Lambda=-2.27361011D-01 EMin=-2.24579798D-01
 I=     1 Eig=   -2.25D-01 Dot1=  1.31D-02
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.02D-02 Dot1= -4.67D-03
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -2.17D-02 Dot1=  1.47D-03
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.93D-02.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.49D-03.
 Quintic linear search produced a step of -0.35373.
 Iteration  1 RMS(Cart)=  0.22976304 RMS(Int)=  0.01410865
 Iteration  2 RMS(Cart)=  0.03728361 RMS(Int)=  0.00048253
 Iteration  3 RMS(Cart)=  0.00075091 RMS(Int)=  0.00034872
 Iteration  4 RMS(Cart)=  0.00000047 RMS(Int)=  0.00034872
 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88849  -0.00142  -0.00068  -0.00100  -0.00169   2.88681
    R2        2.04935   0.00000  -0.00063  -0.00022  -0.00086   2.04850
    R3        2.05504  -0.00077  -0.00022  -0.00075  -0.00097   2.05407
    R4        2.04896   0.00044  -0.00003  -0.00028  -0.00031   2.04864
    R5        2.86824   0.01128  -0.00312  -0.00169  -0.00481   2.86344
    R6        2.75330   0.01068   0.00211   0.01001   0.01212   2.76542
    R7        2.05748  -0.00035  -0.00047  -0.00214  -0.00261   2.05487
    R8        2.47390  -0.00131  -0.00211  -0.00223  -0.00434   2.46956
    R9        2.29751  -0.00163   0.00117  -0.00125  -0.00008   2.29743
   R10        1.90370   0.00035   0.00059   0.00179   0.00238   1.90608
   R11        1.90373   0.00065   0.00049   0.00138   0.00187   1.90560
   R12        4.30481  -0.00355  -0.05017  -0.11818  -0.16835   4.13646
   R13        1.81331   0.00035   0.00030  -0.00048  -0.00018   1.81313
   R14        2.05591   0.00121  -0.00007  -0.00171  -0.00177   2.05414
   R15        2.31431   0.10159   0.00046   0.00035   0.00081   2.31513
   R16        3.65284   0.03556  -0.05809   0.02370  -0.03439   3.61845
   R17        2.05286  -0.00020  -0.00014   0.00111   0.00097   2.05383
   R18        2.87268   0.07928   0.01129   0.00839   0.01968   2.89236
   R19        2.85720   0.00329   0.00123   0.00156   0.00279   2.85999
   R20        2.80350  -0.04818   0.01918   0.04135   0.06053   2.86403
   R21        2.44257   0.00556   0.00248  -0.00184   0.00064   2.44321
   R22        2.05112  -0.00085   0.00084  -0.00004   0.00080   2.05192
   R23        2.04741   0.00122  -0.00001  -0.00084  -0.00085   2.04656
   R24        1.81399   0.00149  -0.00102   0.00069  -0.00033   1.81365
   R25        1.97258  -0.01691   0.01446  -0.01350   0.00096   1.97353
   R26        1.95765  -0.01392   0.01492   0.00587   0.02078   1.97843
   R27        4.04158   0.04349  -0.06450   0.05611  -0.00839   4.03319
    A1        1.96078  -0.00130  -0.00024  -0.00472  -0.00496   1.95582
    A2        1.94256  -0.00078  -0.00334   0.00057  -0.00277   1.93979
    A3        1.89743   0.00031   0.00221   0.00255   0.00476   1.90219
    A4        1.89228   0.00080   0.00014   0.00187   0.00201   1.89429
    A5        1.87828   0.00041   0.00112  -0.00024   0.00090   1.87917
    A6        1.89023   0.00067   0.00025   0.00007   0.00031   1.89055
    A7        1.94738  -0.01195  -0.00805  -0.02069  -0.02870   1.91868
    A8        1.97193  -0.01073   0.00489   0.00795   0.01287   1.98480
    A9        1.90413   0.00615   0.00084  -0.00071   0.00025   1.90438
   A10        1.85601   0.02519  -0.00151   0.00637   0.00488   1.86090
   A11        1.86760  -0.00458   0.00910   0.01810   0.02723   1.89482
   A12        1.91355  -0.00368  -0.00503  -0.01036  -0.01546   1.89809
   A13        2.09126  -0.01202   0.00535   0.00206   0.00733   2.09859
   A14        2.11828   0.02475  -0.00926  -0.00613  -0.01547   2.10282
   A15        2.07349  -0.01273   0.00371   0.00376   0.00740   2.08089
   A16        1.94340  -0.00595  -0.00872  -0.00804  -0.01682   1.92658
   A17        1.92420  -0.00205   0.00232   0.00716   0.00957   1.93377
   A18        1.98414   0.01562   0.00341   0.01084   0.01425   1.99839
   A19        1.85212   0.00209  -0.00098   0.00058  -0.00032   1.85179
   A20        1.88644  -0.00395   0.00365   0.00912   0.01282   1.89926
   A21        1.86727  -0.00665   0.00033  -0.02075  -0.02040   1.84687
   A22        1.98126   0.00011   0.00153   0.00139   0.00292   1.98418
   A23        1.94828   0.38575   0.11962  -0.11523   0.00439   1.95267
   A24        1.79887  -0.01053   0.00358   0.03374   0.03736   1.83623
   A25        1.94457   0.02402   0.00740  -0.01748  -0.00977   1.93480
   A26        1.87747   0.00730  -0.02028   0.06344   0.04346   1.92094
   A27        2.01480  -0.05690  -0.02134   0.00087  -0.02109   1.99371
   A28        1.81390   0.12788   0.00781  -0.02708  -0.02056   1.79334
   A29        1.99735  -0.07818   0.02088  -0.04193  -0.02194   1.97541
   A30        2.04576   0.32440   0.02634  -0.03401  -0.00768   2.03808
   A31        2.07206  -0.15762  -0.01568   0.00819  -0.00748   2.06458
   A32        2.16008  -0.16567  -0.00981   0.02641   0.01661   2.17668
   A33        1.90635   0.00528  -0.00162  -0.00005  -0.00167   1.90469
   A34        1.86496  -0.00070   0.00076  -0.00166  -0.00091   1.86405
   A35        1.90836  -0.00174   0.00110   0.00134   0.00244   1.91081
   A36        1.92456  -0.00224   0.00259   0.00179   0.00438   1.92894
   A37        1.95612  -0.00189  -0.00037  -0.00087  -0.00124   1.95488
   A38        1.90120   0.00132  -0.00240  -0.00058  -0.00298   1.89822
   A39        1.97280   0.00429  -0.00058  -0.00092  -0.00150   1.97131
   A40        1.88136  -0.00393   0.03940   0.05125   0.09128   1.97264
   A41        2.00617  -0.02689  -0.05919  -0.02883  -0.08730   1.91887
   A42        1.58310   0.02115  -0.06697   0.00492  -0.06024   1.52285
   A43        1.43522   0.02292   0.02546   0.03963   0.06520   1.50041
   A44        1.84658  -0.00408   0.06986  -0.00609   0.06265   1.90922
   A45        1.76734   0.00005   0.01140   0.03703   0.04956   1.81689
    D1        1.09640  -0.00881  -0.00007   0.00489   0.00487   1.10127
    D2       -3.09656   0.00769  -0.00440   0.00388  -0.00052  -3.09708
    D3       -0.96340   0.00015  -0.00692  -0.00450  -0.01146  -0.97486
    D4       -1.02939  -0.00836   0.00232   0.00542   0.00779  -1.02160
    D5        1.06084   0.00814  -0.00201   0.00441   0.00240   1.06323
    D6       -3.08919   0.00060  -0.00453  -0.00397  -0.00854  -3.09773
    D7       -3.10993  -0.00890   0.00265   0.00337   0.00606  -3.10387
    D8       -1.01970   0.00760  -0.00169   0.00236   0.00066  -1.01904
    D9        1.11346   0.00006  -0.00421  -0.00602  -0.01027   1.10318
   D10       -1.08205  -0.00143  -0.00884  -0.00200  -0.01079  -1.09285
   D11        2.04072  -0.00201  -0.01652  -0.02120  -0.03763   2.00309
   D12        3.04375   0.00234  -0.00900  -0.00340  -0.01236   3.03139
   D13       -0.11666   0.00175  -0.01669  -0.02260  -0.03921  -0.15586
   D14        0.99955  -0.00363  -0.00687  -0.00339  -0.01041   0.98913
   D15       -2.16086  -0.00422  -0.01455  -0.02260  -0.03726  -2.19812
   D16        0.16344   0.00143   0.01824  -0.02089  -0.00267   0.16077
   D17        2.21437  -0.00097   0.01313  -0.02062  -0.00751   2.20685
   D18       -1.97232  -0.00036   0.01763  -0.03479  -0.01711  -1.98943
   D19        2.30543  -0.00274   0.01014  -0.03742  -0.02726   2.27816
   D20       -1.92683  -0.00513   0.00503  -0.03715  -0.03211  -1.95894
   D21        0.16967  -0.00453   0.00953  -0.05132  -0.04171   0.12796
   D22       -1.96443   0.00353   0.01749  -0.01795  -0.00051  -1.96494
   D23        0.08650   0.00114   0.01238  -0.01768  -0.00536   0.08114
   D24        2.18300   0.00174   0.01688  -0.03184  -0.01496   2.16804
   D25       -0.07876   0.00022  -0.00909  -0.00458  -0.01374  -0.09250
   D26        3.08117   0.00038  -0.00130   0.01424   0.01301   3.09418
   D27        2.67450  -0.00506  -0.03614  -0.05001  -0.08570   2.58880
   D28       -1.87089   0.00141  -0.01577  -0.00036  -0.01640  -1.88729
   D29        0.50762  -0.00521  -0.02997  -0.05397  -0.08365   0.42396
   D30        2.24541   0.00127  -0.00960  -0.00433  -0.01436   2.23105
   D31       -1.48030  -0.00245  -0.03076  -0.04878  -0.07920  -1.55950
   D32        0.25749   0.00402  -0.01039   0.00086  -0.00991   0.24758
   D33       -0.17236  -0.06280   0.04189  -0.25827  -0.21625  -0.38861
   D34        2.86308  -0.06187   0.05117  -0.25066  -0.19961   2.66346
   D35       -2.00612   0.00137   0.06324  -0.10193  -0.03759  -2.04371
   D36        2.45043   0.00165  -0.01301  -0.09914  -0.11325   2.33718
   D37        1.78193   0.00098   0.04368  -0.10909  -0.06533   1.71660
   D38       -1.24765  -0.00275   0.03404  -0.11564  -0.08142  -1.32908
   D39       -2.37716  -0.00879   0.04337  -0.10663  -0.06363  -2.44079
   D40        0.87644  -0.01252   0.03373  -0.11318  -0.07973   0.79672
   D41       -0.17529  -0.04810   0.06175  -0.18086  -0.11896  -0.29425
   D42        3.07831  -0.05183   0.05211  -0.18741  -0.13505   2.94326
   D43        0.93455  -0.00131   0.00578  -0.00299   0.00293   0.93748
   D44       -1.10988  -0.00229   0.00432  -0.00198   0.00248  -1.10740
   D45        3.05215  -0.00111   0.00582  -0.00190   0.00405   3.05621
   D46       -1.10920   0.03367   0.01042  -0.03466  -0.02399  -1.13319
   D47        3.12956   0.03269   0.00896  -0.03365  -0.02445   3.10511
   D48        1.00840   0.03387   0.01046  -0.03357  -0.02287   0.98553
   D49        3.06920  -0.03147   0.00063   0.03621   0.03646   3.10566
   D50        1.02477  -0.03245  -0.00083   0.03721   0.03601   1.06078
   D51       -1.09639  -0.03127   0.00067   0.03730   0.03759  -1.05880
   D52        2.71482  -0.01491  -0.02121   0.03656   0.01488   2.72970
   D53        0.97975  -0.02685   0.06412   0.01549   0.08019   1.05994
   D54       -1.66879   0.02968  -0.02175   0.08622   0.06400  -1.60478
   D55        2.87933   0.01774   0.06359   0.06515   0.12931   3.00864
   D56        0.54406   0.00258  -0.02917   0.03972   0.00992   0.55398
   D57       -1.19100  -0.00937   0.05616   0.01865   0.07522  -1.11578
   D58       -3.10165  -0.01704   0.00451  -0.00997  -0.00571  -3.10736
   D59       -0.07364   0.01564   0.01620  -0.00583   0.01062  -0.06302
         Item               Value     Threshold  Converged?
 Maximum Force            0.385755     0.000450     NO 
 RMS     Force            0.054032     0.000300     NO 
 Maximum Displacement     1.086087     0.001800     NO 
 RMS     Displacement     0.255823     0.001200     NO 
 Predicted change in Energy=-2.505080D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 19:17:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.521345   -1.733188    0.262959
      2          6           0       -2.698118   -0.304467   -0.248087
      3          1           0       -3.297348   -2.012952    0.966270
      4          1           0       -1.555623   -1.860337    0.745362
      5          1           0       -2.575724   -2.417259   -0.576299
      6          6           0       -2.572579    0.674619    0.901546
      7          7           0       -1.703135    0.091307   -1.245535
      8          1           0       -3.689323   -0.202107   -0.683344
      9          1           0       -1.157896   -0.706817   -1.533794
     10          1           0       -2.150868    0.439911   -2.079129
     11          8           0       -3.425701    0.640879    1.890919
     12          1           0       -4.141961    0.015830    1.761083
     13          8           0       -1.651903    1.467737    0.938408
     14          1           0        1.718285    0.384193    1.017910
     15          8           0        0.960815    0.834987   -1.713117
     16          1           0        4.134281    0.354975    0.692256
     17          6           0        2.162257    1.064874    0.296010
     18          6           0        1.916307    0.418427   -1.069368
     19          6           0        3.621604    1.310043    0.613358
     20          8           0        2.576470   -0.590563   -1.535946
     21          1           0        3.724388    1.801918    1.575918
     22          1           0        3.288812   -0.871514   -0.957375
     23          7           0        1.347103    2.339944    0.214130
     24          1           0        4.104533    1.917906   -0.141732
     25         29           0       -0.342935    1.676645   -0.591374
     26         17           0       -0.819713    3.486994   -1.616285
     27          1           0        1.898407    3.155513   -0.134548
     28          1           0        1.331039    2.814062    1.147424
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527632   0.000000
     3  H    1.084018   2.180060   0.000000
     4  H    1.086968   2.170937   1.762299   0.000000
     5  H    1.084096   2.141634   1.750350   1.759988   0.000000
     6  C    2.491577   1.515265   2.784334   2.735799   3.426915
     7  N    2.504757   1.463397   3.444053   2.791836   2.739014
     8  H    2.145664   1.087388   2.480732   3.056731   2.481625
     9  H    2.478054   2.046267   3.540277   2.585217   2.419224
    10  H    3.216362   2.050925   4.074973   3.690963   3.256136
    11  O    3.017335   2.449164   2.813231   3.326496   4.020179
    12  H    2.815996   2.494802   2.336890   3.352735   3.719728
    13  O    3.384979   2.375510   3.850125   3.335058   4.270946
    14  H    4.798721   4.645602   5.559276   3.978778   5.369186
    15  O    4.756662   4.102738   5.781161   4.431856   4.937264
    16  H    6.988711   6.928260   7.804567   6.106180   7.370121
    17  C    5.455857   5.078818   6.303138   4.751990   5.944295
    18  C    5.108552   4.742362   6.102264   4.532142   5.335034
    19  C    6.864391   6.579333   7.683667   6.072266   7.329049
    20  O    5.525338   5.437068   6.541101   4.887830   5.550031
    21  H    7.295890   7.000888   8.014342   6.479232   7.881936
    22  H    5.999135   6.055408   6.955630   5.229305   6.076786
    23  N    5.617622   4.854933   6.409707   5.133263   6.216457
    24  H    7.576049   7.157256   8.453825   6.862902   7.975484
    25  Cu   4.135494   3.096698   4.976739   3.970858   4.663221
    26  Cl   5.803224   4.446970   6.561834   5.891764   6.247027
    27  H    6.602395   5.754337   7.410850   6.153318   7.160223
    28  H    6.025000   5.282687   6.689906   5.508582   6.752833
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.388754   0.000000
     8  H    2.127826   2.084969   0.000000
     9  H    3.136969   1.008653   2.717742   0.000000
    10  H    3.019495   1.008399   2.174223   1.611945   0.000000
    11  O    1.306833   3.620305   2.721572   4.322948   4.174550
    12  H    1.906768   3.872121   2.495517   4.503674   4.346438
    13  O    1.215746   2.582014   3.093467   3.329341   3.226596
    14  H    4.302256   4.112795   5.699144   3.996738   4.956319
    15  O    4.398528   2.805052   4.874400   2.626453   3.157946
    16  H    6.717734   6.156296   7.963127   5.838650   6.869562
    17  C    4.789326   4.273810   6.066743   4.184554   4.963357
    18  C    4.909199   3.638462   5.653067   3.306447   4.190703
    19  C    6.233356   5.770065   7.577447   5.614411   6.428690
    20  O    5.835645   4.343305   6.335455   3.736176   4.868742
    21  H    6.432524   6.351754   8.005216   6.308784   7.052167
    22  H    6.340506   5.092111   7.015523   4.486936   5.706863
    23  N    4.313903   4.060904   5.712536   4.314280   4.594014
    24  H    6.871536   6.187394   8.095183   6.043192   6.713272
    25  Cu   2.864294   2.188919   3.838812   2.689462   2.647932
    26  Cl   4.161906   3.528254   4.765973   4.208232   3.357218
    27  H    5.217092   4.857443   6.541981   5.120202   5.249049
    28  H    4.458240   4.727141   6.136206   5.077432   5.307628
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959465   0.000000
    13  O    2.176541   2.997535   0.000000
    14  H    5.223852   5.918655   3.540983   0.000000
    15  O    5.680517   6.227311   3.775878   2.869753   0.000000
    16  H    7.659756   8.351861   5.897352   2.438020   4.010875
    17  C    5.826559   6.556684   3.888804   1.087004   2.352212
    18  C    6.111451   6.698966   4.226623   2.096929   1.225113
    19  C    7.193362   7.953943   5.285869   2.154874   3.566226
    20  O    7.020392   7.508357   5.313960   2.865102   2.161926
    21  H    7.250586   8.068695   5.424260   2.519080   4.403412
    22  H    7.448812   7.962021   5.785910   2.818706   2.983766
    23  N    5.336488   6.158278   3.206144   2.146812   2.475559
    24  H    7.903600   8.674287   5.874173   3.064510   3.677625
    25  Cu   4.091214   4.767070   2.024172   2.916994   1.914800
    26  Cl   5.214597   5.873067   3.361011   4.796644   3.195747
    27  H    6.226719   7.066617   4.074865   3.006795   2.959020
    28  H    5.282242   6.177411   3.279363   2.463939   3.498071
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.133037   0.000000
    18  C    2.833152   1.530569   0.000000
    19  C    1.086839   1.513444   2.556283   0.000000
    20  O    2.878489   2.503619   1.292892   3.053542   0.000000
    21  H    1.744281   2.149802   3.490091   1.085830   4.089667
    22  H    2.222695   2.567041   1.886865   2.708717   0.959744
    23  N    3.455007   1.515581   2.379830   2.528525   3.627945
    24  H    1.771772   2.166037   2.810209   1.082995   3.251342
    25  Cu   4.841485   2.727215   2.629785   4.159730   3.815151
    26  Cl   6.299283   4.291350   4.147412   5.425470   5.307258
    27  H    3.677737   2.150760   2.892378   2.633350   4.056695
    28  H    3.756655   2.115535   3.315988   2.791772   4.510327
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.708711   0.000000
    23  N    2.792028   3.931428   0.000000
    24  H    1.763033   3.018533   2.812147   0.000000
    25  Cu   4.610419   4.451590   1.986210   4.476646   0.000000
    26  Cl   5.803317   6.025839   3.059613   5.374434   2.134274
    27  H    2.844665   4.339034   1.044349   2.529567   2.723850
    28  H    2.633659   4.674027   1.046940   3.187050   2.668207
                   26         27         28
    26  Cl   0.000000
    27  H    3.113455   0.000000
    28  H    3.566043   1.442896   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.83D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.829569    2.293820   -0.420415
      2          6           0        2.631120    0.787719   -0.581472
      3          1           0        3.761297    2.530434    0.080575
      4          1           0        2.012447    2.739068    0.141337
      5          1           0        2.858059    2.752816   -1.402136
      6          6           0        2.534823    0.130797    0.780588
      7          7           0        1.411654    0.428820   -1.306472
      8          1           0        3.486283    0.370167   -1.107552
      9          1           0        0.986051    1.251009   -1.706782
     10          1           0        1.622055   -0.182221   -2.080570
     11          8           0        3.546564    0.176755    1.606470
     12          1           0        4.332880    0.578139    1.230743
     13          8           0        1.502024   -0.402950    1.136228
     14          1           0       -1.523460    1.417968    1.399405
     15          8           0       -1.385147    0.235759   -1.211866
     16          1           0       -3.906645    1.932098    1.405691
     17          6           0       -2.215582    0.720286    0.934879
     18          6           0       -2.107002    0.987785   -0.568217
     19          6           0       -3.610474    0.890376    1.496891
     20          8           0       -2.635873    1.998808   -1.176244
     21          1           0       -3.625909    0.651232    2.555946
     22          1           0       -3.161469    2.552288   -0.594422
     23          7           0       -1.689867   -0.695544    1.061505
     24          1           0       -4.332302    0.263764    0.987775
     25         29           0       -0.082661   -0.625208   -0.103388
     26         17           0       -0.160285   -2.671857   -0.703658
     27          1           0       -2.442292   -1.417409    1.002920
     28          1           0       -1.592761   -0.951365    2.072054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6870504      0.3737211      0.3174194
 Leave Link  202 at Sat Jul 31 19:17:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1598.8126406351 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       6.98%
 GePol: Cavity surface area                          =    296.452 Ang**2
 GePol: Cavity volume                                =    304.243 Ang**3
 Leave Link  301 at Sat Jul 31 19:17:56 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.72D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 19:17:58 2021, MaxMem=  4294967296 cpu:        17.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 19:17:58 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998682   -0.039837    0.022228    0.023510 Ang=  -5.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01907674307    
 Leave Link  401 at Sat Jul 31 19:18:01 2021, MaxMem=  4294967296 cpu:        52.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2201.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1701    447.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2201.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.46D-10 for   1676   1659.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for   1753.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.79D-15 for   1554    241.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     15.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.52D-16 for   2200   2003.
 E= -2747.36825566460    
 DIIS: error= 3.55D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.36825566460     IErMin= 1 ErrMin= 3.55D-02
 ErrMax= 3.55D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 1.32D+00
 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.01D-02 MaxDP=1.37D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.73D-02    CP:  1.76D+00
 E= -2745.52160646232     Delta-E=        1.846649202274 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.36825566460     IErMin= 1 ErrMin= 3.55D-02
 ErrMax= 7.63D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D+01 BMatP= 1.32D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D+00 0.683D-01
 Coeff:      0.932D+00 0.683D-01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.65D-01 MaxDP=2.74D+01 DE= 1.85D+00 OVMax= 4.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.27D-02    CP:  8.49D-01 -3.02D-02
 E= -2747.49694909937     Delta-E=       -1.975342637044 Rises=F Damp=F
 DIIS: error= 1.21D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49694909937     IErMin= 3 ErrMin= 1.21D-02
 ErrMax= 1.21D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-01 BMatP= 1.32D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-01 0.974D-01 0.859D+00
 Coeff:      0.432D-01 0.974D-01 0.859D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=1.44D+00 DE=-1.98D+00 OVMax= 5.30D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.45D-03    CP:  8.90D-01  1.17D-01  9.08D-01
 E= -2747.53211922272     Delta-E=       -0.035170123350 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53211922272     IErMin= 4 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-02 BMatP= 3.12D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-02 0.106D-01 0.200D+00 0.799D+00
 Coeff:     -0.921D-02 0.106D-01 0.200D+00 0.799D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.26D-03 MaxDP=1.01D-01 DE=-3.52D-02 OVMax= 1.73D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.14D-03    CP:  8.91D-01  1.13D-01  9.07D-01  9.28D-01
 E= -2747.53457231643     Delta-E=       -0.002453093710 Rises=F Damp=F
 DIIS: error= 1.18D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.53457231643     IErMin= 5 ErrMin= 1.18D-03
 ErrMax= 1.18D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-03 BMatP= 1.65D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-02-0.356D-02 0.515D-01 0.375D+00 0.582D+00
 Coeff:     -0.496D-02-0.356D-02 0.515D-01 0.375D+00 0.582D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.40D-04 MaxDP=6.68D-02 DE=-2.45D-03 OVMax= 9.52D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.70D-04    CP:  8.91D-01  1.12D-01  9.26D-01  9.54D-01  7.30D-01
 E= -2747.53586433089     Delta-E=       -0.001292014464 Rises=F Damp=F
 DIIS: error= 7.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.53586433089     IErMin= 6 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.27D-04 BMatP= 5.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-02-0.221D-02 0.150D-01 0.999D-02 0.147D+00 0.832D+00
 Coeff:     -0.161D-02-0.221D-02 0.150D-01 0.999D-02 0.147D+00 0.832D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.87D-04 MaxDP=4.81D-02 DE=-1.29D-03 OVMax= 1.00D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.04D-04    CP:  8.90D-01  1.07D-01  9.34D-01  9.28D-01  7.48D-01
                    CP:  1.25D+00
 E= -2747.53645828625     Delta-E=       -0.000593955362 Rises=F Damp=F
 DIIS: error= 6.89D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.53645828625     IErMin= 7 ErrMin= 6.89D-04
 ErrMax= 6.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-04 BMatP= 8.27D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-03-0.108D-03-0.533D-02-0.103D+00-0.121D+00 0.275D+00
 Coeff-Com:  0.954D+00
 Coeff:      0.433D-03-0.108D-03-0.533D-02-0.103D+00-0.121D+00 0.275D+00
 Coeff:      0.954D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.78D-04 MaxDP=6.25D-02 DE=-5.94D-04 OVMax= 1.32D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  8.89D-01  1.05D-01  9.44D-01  9.27D-01  7.06D-01
                    CP:  1.73D+00  1.54D+00
 E= -2747.53706262624     Delta-E=       -0.000604339982 Rises=F Damp=F
 DIIS: error= 6.64D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.53706262624     IErMin= 8 ErrMin= 6.64D-04
 ErrMax= 6.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-04 BMatP= 3.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-03 0.577D-03-0.952D-02-0.105D-01-0.567D-01-0.261D+00
 Coeff-Com:  0.117D+00 0.122D+01
 Coeff:      0.736D-03 0.577D-03-0.952D-02-0.105D-01-0.567D-01-0.261D+00
 Coeff:      0.117D+00 0.122D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.44D-04 MaxDP=3.80D-02 DE=-6.04D-04 OVMax= 1.70D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.27D-04    CP:  8.89D-01  1.08D-01  9.51D-01  9.54D-01  6.81D-01
                    CP:  2.20D+00  2.05D+00  2.22D+00
 E= -2747.53770498782     Delta-E=       -0.000642361581 Rises=F Damp=F
 DIIS: error= 5.89D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.53770498782     IErMin= 9 ErrMin= 5.89D-04
 ErrMax= 5.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-04 BMatP= 2.42D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-04 0.157D-03 0.213D-03 0.965D-01 0.113D+00-0.311D+00
 Coeff-Com: -0.943D+00 0.122D+00 0.192D+01
 Coeff:     -0.694D-04 0.157D-03 0.213D-03 0.965D-01 0.113D+00-0.311D+00
 Coeff:     -0.943D+00 0.122D+00 0.192D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.29D-04 MaxDP=7.14D-02 DE=-6.42D-04 OVMax= 3.46D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.75D-04    CP:  8.90D-01  1.14D-01  9.63D-01  9.99D-01  6.42D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00
 E= -2747.53871199351     Delta-E=       -0.001007005694 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.53871199351     IErMin=10 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.65D-05 BMatP= 1.81D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-03-0.641D-03 0.113D-01 0.383D-01 0.881D-01 0.219D+00
 Coeff-Com: -0.357D+00-0.129D+01 0.624D+00 0.167D+01
 Coeff:     -0.850D-03-0.641D-03 0.113D-01 0.383D-01 0.881D-01 0.219D+00
 Coeff:     -0.357D+00-0.129D+01 0.624D+00 0.167D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.54D-04 MaxDP=8.20D-02 DE=-1.01D-03 OVMax= 4.77D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.21D-04    CP:  8.91D-01  1.20D-01  9.79D-01  1.04D+00  5.39D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2747.53941582010     Delta-E=       -0.000703826594 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.53941582010     IErMin=11 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-05 BMatP= 9.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-03-0.311D-03 0.386D-02 0.107D-01 0.166D-01 0.125D+00
 Coeff-Com:  0.102D+00-0.181D+00-0.406D+00 0.261D+00 0.107D+01
 Coeff:     -0.562D-03-0.311D-03 0.386D-02 0.107D-01 0.166D-01 0.125D+00
 Coeff:      0.102D+00-0.181D+00-0.406D+00 0.261D+00 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.03D-04 MaxDP=6.63D-02 DE=-7.04D-04 OVMax= 9.05D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.43D-04    CP:  8.93D-01  1.22D-01  9.84D-01  1.06D+00  5.18D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00
 E= -2747.53951824283     Delta-E=       -0.000102422729 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.53951824283     IErMin=12 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-05 BMatP= 3.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-04 0.106D-03-0.508D-02-0.455D-02-0.134D-01-0.299D-01
 Coeff-Com:  0.100D+00 0.257D+00-0.267D+00-0.479D+00 0.866D-01 0.135D+01
 Coeff:      0.310D-04 0.106D-03-0.508D-02-0.455D-02-0.134D-01-0.299D-01
 Coeff:      0.100D+00 0.257D+00-0.267D+00-0.479D+00 0.866D-01 0.135D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.29D-04 MaxDP=5.54D-02 DE=-1.02D-04 OVMax= 1.44D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.55D-04    CP:  8.94D-01  1.25D-01  9.89D-01  1.08D+00  4.94D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.73D+00
 E= -2747.53960021805     Delta-E=       -0.000081975213 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.53960021805     IErMin=13 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-04 0.701D-04-0.190D-02-0.158D-02-0.254D-02-0.160D-01
 Coeff-Com: -0.974D-02 0.248D-01 0.353D-01-0.117D+00-0.226D+00 0.548D+00
 Coeff-Com:  0.767D+00
 Coeff:      0.790D-04 0.701D-04-0.190D-02-0.158D-02-0.254D-02-0.160D-01
 Coeff:     -0.974D-02 0.248D-01 0.353D-01-0.117D+00-0.226D+00 0.548D+00
 Coeff:      0.767D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.67D-05 MaxDP=9.52D-03 DE=-8.20D-05 OVMax= 3.51D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  8.94D-01  1.26D-01  9.90D-01  1.09D+00  4.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.89D+00  1.15D+00
 E= -2747.53960930573     Delta-E=       -0.000009087686 Rises=F Damp=F
 DIIS: error= 9.63D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.53960930573     IErMin=14 ErrMin= 9.63D-05
 ErrMax= 9.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-06 BMatP= 4.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-05-0.156D-04 0.107D-02 0.345D-02 0.435D-02-0.867D-03
 Coeff-Com: -0.452D-01-0.471D-01 0.111D+00 0.971D-01-0.157D+00-0.237D+00
 Coeff-Com:  0.901D-01 0.118D+01
 Coeff:      0.883D-05-0.156D-04 0.107D-02 0.345D-02 0.435D-02-0.867D-03
 Coeff:     -0.452D-01-0.471D-01 0.111D+00 0.971D-01-0.157D+00-0.237D+00
 Coeff:      0.901D-01 0.118D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.95D-05 MaxDP=1.07D-02 DE=-9.09D-06 OVMax= 2.84D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  8.94D-01  1.26D-01  9.91D-01  1.09D+00  4.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  2.15D+00  1.10D+00  2.10D+00
 E= -2747.53961710475     Delta-E=       -0.000007799016 Rises=F Damp=F
 DIIS: error= 8.93D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.53961710475     IErMin=15 ErrMin= 8.93D-05
 ErrMax= 8.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-06 BMatP= 2.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04-0.369D-04 0.841D-03 0.565D-03 0.618D-03 0.143D-01
 Coeff-Com:  0.213D-02-0.390D-01-0.508D-02 0.782D-01 0.101D+00-0.275D+00
 Coeff-Com: -0.328D+00 0.185D+00 0.126D+01
 Coeff:     -0.262D-04-0.369D-04 0.841D-03 0.565D-03 0.618D-03 0.143D-01
 Coeff:      0.213D-02-0.390D-01-0.508D-02 0.782D-01 0.101D+00-0.275D+00
 Coeff:     -0.328D+00 0.185D+00 0.126D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.44D-05 MaxDP=5.06D-03 DE=-7.80D-06 OVMax= 2.70D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  8.94D-01  1.26D-01  9.92D-01  1.09D+00  4.64D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  2.20D+00  1.18D+00  3.00D+00  1.81D+00
 E= -2747.53962459854     Delta-E=       -0.000007493793 Rises=F Damp=F
 DIIS: error= 8.08D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.53962459854     IErMin=16 ErrMin= 8.08D-05
 ErrMax= 8.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-06 BMatP= 2.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04-0.899D-07-0.293D-02-0.803D-02-0.139D-01 0.440D-03
 Coeff-Com:  0.125D+00 0.157D+00-0.286D+00-0.270D+00 0.434D+00 0.388D+00
 Coeff-Com: -0.292D+00-0.211D+01-0.595D+00 0.347D+01
 Coeff:     -0.163D-04-0.899D-07-0.293D-02-0.803D-02-0.139D-01 0.440D-03
 Coeff:      0.125D+00 0.157D+00-0.286D+00-0.270D+00 0.434D+00 0.388D+00
 Coeff:     -0.292D+00-0.211D+01-0.595D+00 0.347D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=2.01D-02 DE=-7.49D-06 OVMax= 9.25D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  8.93D-01  1.26D-01  9.94D-01  1.08D+00  4.31D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  2.33D+00  1.36D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.53964559405     Delta-E=       -0.000020995510 Rises=F Damp=F
 DIIS: error= 4.85D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.53964559405     IErMin=17 ErrMin= 4.85D-05
 ErrMax= 4.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04 0.383D-04-0.219D-02-0.480D-02-0.907D-02-0.123D-01
 Coeff-Com:  0.702D-01 0.126D+00-0.146D+00-0.213D+00 0.157D+00 0.365D+00
 Coeff-Com:  0.382D-01-0.111D+01-0.134D+01 0.175D+01 0.132D+01
 Coeff:      0.212D-04 0.383D-04-0.219D-02-0.480D-02-0.907D-02-0.123D-01
 Coeff:      0.702D-01 0.126D+00-0.146D+00-0.213D+00 0.157D+00 0.365D+00
 Coeff:      0.382D-01-0.111D+01-0.134D+01 0.175D+01 0.132D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=1.89D-02 DE=-2.10D-05 OVMax= 8.46D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.74D-05    CP:  8.93D-01  1.26D-01  9.97D-01  1.08D+00  3.94D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  2.49D+00  1.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00
 E= -2747.53965543773     Delta-E=       -0.000009843681 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.53965543773     IErMin=18 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-07 BMatP= 7.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-05 0.125D-04-0.235D-03 0.820D-03 0.229D-03-0.718D-02
 Coeff-Com: -0.259D-02 0.216D-01 0.109D-01-0.270D-01-0.488D-01 0.450D-01
 Coeff-Com:  0.797D-01 0.181D+00-0.429D+00-0.329D+00 0.671D+00 0.833D+00
 Coeff:      0.958D-05 0.125D-04-0.235D-03 0.820D-03 0.229D-03-0.718D-02
 Coeff:     -0.259D-02 0.216D-01 0.109D-01-0.270D-01-0.488D-01 0.450D-01
 Coeff:      0.797D-01 0.181D+00-0.429D+00-0.329D+00 0.671D+00 0.833D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.18D-05 MaxDP=7.48D-03 DE=-9.84D-06 OVMax= 2.93D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.45D-06    CP:  8.93D-01  1.26D-01  9.98D-01  1.08D+00  3.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  2.55D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.46D+00
 E= -2747.53965666750     Delta-E=       -0.000001229769 Rises=F Damp=F
 DIIS: error= 9.35D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.53965666750     IErMin=19 ErrMin= 9.35D-06
 ErrMax= 9.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-08 BMatP= 2.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-05-0.395D-05 0.190D-03 0.629D-03 0.109D-02 0.127D-02
 Coeff-Com: -0.804D-02-0.154D-01 0.172D-01 0.223D-01-0.267D-01-0.229D-01
 Coeff-Com:  0.238D-01 0.199D+00 0.727D-01-0.340D+00-0.596D-01 0.188D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.270D-05-0.395D-05 0.190D-03 0.629D-03 0.109D-02 0.127D-02
 Coeff:     -0.804D-02-0.154D-01 0.172D-01 0.223D-01-0.267D-01-0.229D-01
 Coeff:      0.238D-01 0.199D+00 0.727D-01-0.340D+00-0.596D-01 0.188D+00
 Coeff:      0.948D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=3.13D-03 DE=-1.23D-06 OVMax= 6.98D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.62D-06    CP:  8.93D-01  1.26D-01  9.98D-01  1.08D+00  3.80D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  2.53D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00  1.60D+00  1.57D+00
 E= -2747.53965680304     Delta-E=       -0.000000135535 Rises=F Damp=F
 DIIS: error= 8.07D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965680304     IErMin=20 ErrMin= 8.07D-06
 ErrMax= 8.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-08 BMatP= 5.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-05-0.197D-05 0.400D-04-0.318D-03-0.276D-03 0.171D-02
 Coeff-Com:  0.134D-02-0.495D-02-0.433D-02 0.334D-02 0.117D-01 0.412D-02
 Coeff-Com: -0.131D-01-0.732D-01 0.111D+00 0.929D-01-0.204D+00-0.224D+00
 Coeff-Com:  0.346D+00 0.951D+00
 Coeff:     -0.210D-05-0.197D-05 0.400D-04-0.318D-03-0.276D-03 0.171D-02
 Coeff:      0.134D-02-0.495D-02-0.433D-02 0.334D-02 0.117D-01 0.412D-02
 Coeff:     -0.131D-01-0.732D-01 0.111D+00 0.929D-01-0.204D+00-0.224D+00
 Coeff:      0.346D+00 0.951D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.50D-06 MaxDP=8.67D-04 DE=-1.36D-07 OVMax= 3.75D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.53965685288     Delta-E=       -0.000000049846 Rises=F Damp=F
 DIIS: error= 7.11D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965685288     IErMin=20 ErrMin= 7.11D-06
 ErrMax= 7.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-08 BMatP= 2.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-06 0.866D-05 0.661D-04-0.309D-04-0.548D-03-0.103D-03
 Coeff-Com:  0.280D-02 0.759D-04-0.237D-02 0.368D-03-0.205D-02-0.968D-02
 Coeff-Com: -0.354D-01 0.200D-01 0.548D-01-0.207D-01-0.519D-01-0.676D-01
 Coeff-Com:  0.187D+00 0.925D+00
 Coeff:     -0.226D-06 0.866D-05 0.661D-04-0.309D-04-0.548D-03-0.103D-03
 Coeff:      0.280D-02 0.759D-04-0.237D-02 0.368D-03-0.205D-02-0.968D-02
 Coeff:     -0.354D-01 0.200D-01 0.548D-01-0.207D-01-0.519D-01-0.676D-01
 Coeff:      0.187D+00 0.925D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.96D-06 MaxDP=1.07D-03 DE=-4.98D-08 OVMax= 1.01D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.18D-06    CP:  1.00D+00
 E= -2747.53965687408     Delta-E=       -0.000000021203 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965687408     IErMin=20 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-04 0.110D-03 0.267D-03 0.265D-03-0.103D-02-0.334D-02
 Coeff-Com:  0.305D-02 0.316D-02-0.733D-02 0.323D-02 0.201D-01 0.590D-01
 Coeff-Com: -0.686D-01-0.865D-01 0.104D+00 0.154D+00-0.192D+00-0.747D+00
 Coeff-Com: -0.233D+00 0.199D+01
 Coeff:     -0.367D-04 0.110D-03 0.267D-03 0.265D-03-0.103D-02-0.334D-02
 Coeff:      0.305D-02 0.316D-02-0.733D-02 0.323D-02 0.201D-01 0.590D-01
 Coeff:     -0.686D-01-0.865D-01 0.104D+00 0.154D+00-0.192D+00-0.747D+00
 Coeff:     -0.233D+00 0.199D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.77D-06 MaxDP=6.20D-04 DE=-2.12D-08 OVMax= 2.25D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.55D-06    CP:  1.00D+00  1.13D+00
 E= -2747.53965691459     Delta-E=       -0.000000040507 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965691459     IErMin=20 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-09 BMatP= 8.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04-0.144D-03-0.278D-03 0.590D-03 0.216D-02-0.164D-02
 Coeff-Com: -0.123D-02 0.391D-03-0.221D-02 0.378D-02 0.386D-01-0.254D-01
 Coeff-Com: -0.475D-01 0.398D-01 0.728D-01-0.281D-01-0.340D+00-0.836D+00
 Coeff-Com:  0.357D+00 0.177D+01
 Coeff:     -0.261D-04-0.144D-03-0.278D-03 0.590D-03 0.216D-02-0.164D-02
 Coeff:     -0.123D-02 0.391D-03-0.221D-02 0.378D-02 0.386D-01-0.254D-01
 Coeff:     -0.475D-01 0.398D-01 0.728D-01-0.281D-01-0.340D+00-0.836D+00
 Coeff:      0.357D+00 0.177D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.04D-06 MaxDP=1.50D-03 DE=-4.05D-08 OVMax= 3.27D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.00D+00  2.02D+00  2.09D+00
 E= -2747.53965695132     Delta-E=       -0.000000036732 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965695132     IErMin=20 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-09 BMatP= 5.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-04-0.395D-03 0.381D-03 0.237D-02-0.156D-02-0.269D-02
 Coeff-Com:  0.359D-02 0.970D-03-0.711D-02-0.317D-01 0.154D-01 0.516D-01
 Coeff-Com: -0.375D-01-0.662D-01 0.739D-01 0.380D+00 0.191D+00-0.118D+01
 Coeff-Com:  0.564D-01 0.156D+01
 Coeff:     -0.819D-04-0.395D-03 0.381D-03 0.237D-02-0.156D-02-0.269D-02
 Coeff:      0.359D-02 0.970D-03-0.711D-02-0.317D-01 0.154D-01 0.516D-01
 Coeff:     -0.375D-01-0.662D-01 0.739D-01 0.380D+00 0.191D+00-0.118D+01
 Coeff:      0.564D-01 0.156D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.71D-06 MaxDP=7.25D-04 DE=-3.67D-08 OVMax= 2.37D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.84D-07    CP:  1.00D+00  2.38D+00  2.90D+00  1.72D+00
 E= -2747.53965696298     Delta-E=       -0.000000011660 Rises=F Damp=F
 DIIS: error= 8.30D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696298     IErMin=20 ErrMin= 8.30D-07
 ErrMax= 8.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04 0.136D-03 0.179D-03 0.872D-05-0.272D-03 0.696D-03
 Coeff-Com: -0.130D-02-0.296D-02-0.928D-02 0.319D-02 0.173D-01-0.807D-02
 Coeff-Com: -0.210D-01 0.100D-01 0.149D+00 0.282D+00-0.399D+00-0.369D+00
 Coeff-Com:  0.318D+00 0.103D+01
 Coeff:      0.144D-04 0.136D-03 0.179D-03 0.872D-05-0.272D-03 0.696D-03
 Coeff:     -0.130D-02-0.296D-02-0.928D-02 0.319D-02 0.173D-01-0.807D-02
 Coeff:     -0.210D-01 0.100D-01 0.149D+00 0.282D+00-0.399D+00-0.369D+00
 Coeff:      0.318D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=2.47D-04 DE=-1.17D-08 OVMax= 6.50D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.42D-07    CP:  1.00D+00  2.51D+00  3.00D+00  1.90D+00  1.24D+00
 E= -2747.53965696409     Delta-E=       -0.000000001107 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696409     IErMin=20 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-10 BMatP= 3.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-05-0.224D-03 0.295D-03 0.409D-03-0.522D-03-0.116D-02
 Coeff-Com:  0.724D-03 0.755D-02-0.433D-02-0.858D-02 0.796D-02 0.107D-01
 Coeff-Com: -0.193D-01-0.501D-01 0.330D-01 0.137D+00-0.343D-01-0.303D+00
 Coeff-Com:  0.147D+00 0.108D+01
 Coeff:     -0.714D-05-0.224D-03 0.295D-03 0.409D-03-0.522D-03-0.116D-02
 Coeff:      0.724D-03 0.755D-02-0.433D-02-0.858D-02 0.796D-02 0.107D-01
 Coeff:     -0.193D-01-0.501D-01 0.330D-01 0.137D+00-0.343D-01-0.303D+00
 Coeff:      0.147D+00 0.108D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=7.44D-05 DE=-1.11D-09 OVMax= 1.55D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  2.50D+00  3.00D+00  2.01D+00  1.24D+00
                    CP:  1.59D+00
 E= -2747.53965696428     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696428     IErMin=20 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.801D-04 0.507D-04 0.107D-03-0.279D-03 0.137D-05 0.943D-03
 Coeff-Com:  0.439D-02-0.324D-02-0.585D-02 0.532D-02 0.815D-02-0.115D-01
 Coeff-Com: -0.478D-01-0.320D-01 0.122D+00 0.526D-01-0.171D+00-0.132D+00
 Coeff-Com:  0.364D+00 0.846D+00
 Coeff:     -0.801D-04 0.507D-04 0.107D-03-0.279D-03 0.137D-05 0.943D-03
 Coeff:      0.439D-02-0.324D-02-0.585D-02 0.532D-02 0.815D-02-0.115D-01
 Coeff:     -0.478D-01-0.320D-01 0.122D+00 0.526D-01-0.171D+00-0.132D+00
 Coeff:      0.364D+00 0.846D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.29D-05 DE=-1.86D-10 OVMax= 5.05D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.39D-08    CP:  1.00D+00  2.48D+00  3.00D+00  2.03D+00  1.25D+00
                    CP:  1.70D+00  1.47D+00
 E= -2747.53965696431     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696431     IErMin=20 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-11 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-04-0.896D-04 0.112D-03 0.665D-03-0.719D-04-0.335D-02
 Coeff-Com:  0.230D-02 0.331D-02-0.409D-02-0.476D-02 0.931D-02 0.184D-01
 Coeff-Com: -0.270D-01-0.414D-01 0.198D-01 0.127D+00-0.943D-01-0.483D+00
 Coeff-Com:  0.636D-01 0.141D+01
 Coeff:     -0.881D-04-0.896D-04 0.112D-03 0.665D-03-0.719D-04-0.335D-02
 Coeff:      0.230D-02 0.331D-02-0.409D-02-0.476D-02 0.931D-02 0.184D-01
 Coeff:     -0.270D-01-0.414D-01 0.198D-01 0.127D+00-0.943D-01-0.483D+00
 Coeff:      0.636D-01 0.141D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.38D-05 DE=-3.46D-11 OVMax= 7.74D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  2.48D+00  3.00D+00  2.04D+00  1.26D+00
                    CP:  1.76D+00  1.95D+00  1.99D+00
 E= -2747.53965696440     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696440     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-11 BMatP= 2.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-04 0.124D-03 0.141D-03-0.705D-03-0.393D-02 0.369D-02
 Coeff-Com:  0.434D-02-0.537D-02-0.656D-02 0.128D-01 0.377D-01 0.674D-02
 Coeff-Com: -0.849D-01-0.387D-01 0.149D+00 0.816D-01-0.307D+00-0.672D+00
 Coeff-Com:  0.132D+00 0.169D+01
 Coeff:     -0.434D-04 0.124D-03 0.141D-03-0.705D-03-0.393D-02 0.369D-02
 Coeff:      0.434D-02-0.537D-02-0.656D-02 0.128D-01 0.377D-01 0.674D-02
 Coeff:     -0.849D-01-0.387D-01 0.149D+00 0.816D-01-0.307D+00-0.672D+00
 Coeff:      0.132D+00 0.169D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.98D-05 DE=-9.37D-11 OVMax= 1.15D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.03D-08    CP:  1.00D+00  2.50D+00  3.00D+00  2.06D+00  1.24D+00
                    CP:  1.81D+00  2.33D+00  2.86D+00  2.45D+00
 E= -2747.53965696450     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696450     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.32D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-04-0.785D-04 0.409D-03 0.170D-02-0.191D-02-0.174D-02
 Coeff-Com:  0.236D-02 0.259D-02-0.522D-02-0.114D-01 0.780D-02 0.292D-01
 Coeff-Com:  0.892D-02-0.974D-01 0.152D-01 0.344D+00 0.169D+00-0.875D+00
 Coeff-Com: -0.501D+00 0.191D+01
 Coeff:     -0.403D-04-0.785D-04 0.409D-03 0.170D-02-0.191D-02-0.174D-02
 Coeff:      0.236D-02 0.259D-02-0.522D-02-0.114D-01 0.780D-02 0.292D-01
 Coeff:      0.892D-02-0.974D-01 0.152D-01 0.344D+00 0.169D+00-0.875D+00
 Coeff:     -0.501D+00 0.191D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=9.98D-06 DE=-9.73D-11 OVMax= 1.13D-05

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  6.69D-08    CP:  1.00D+00  2.50D+00  3.00D+00  2.07D+00  1.28D+00
                    CP:  1.88D+00  2.48D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2747.53965696456     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53965696456     IErMin=20 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-12 BMatP= 8.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.842D-04 0.560D-03 0.288D-02-0.285D-02-0.334D-02 0.426D-02
 Coeff-Com:  0.525D-02-0.102D-01-0.288D-01-0.124D-02 0.692D-01 0.249D-01
 Coeff-Com: -0.139D+00-0.319D-01 0.361D+00 0.434D+00-0.588D+00-0.112D+01
 Coeff-Com:  0.108D+01 0.942D+00
 Coeff:     -0.842D-04 0.560D-03 0.288D-02-0.285D-02-0.334D-02 0.426D-02
 Coeff:      0.525D-02-0.102D-01-0.288D-01-0.124D-02 0.692D-01 0.249D-01
 Coeff:     -0.139D+00-0.319D-01 0.361D+00 0.434D+00-0.588D+00-0.112D+01
 Coeff:      0.108D+01 0.942D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.52D-08 MaxDP=7.22D-06 DE=-5.91D-11 OVMax= 7.85D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  2.50D+00  3.00D+00  2.10D+00  1.31D+00
                    CP:  1.91D+00  2.63D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.28D+00
 E= -2747.53965696455     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53965696456     IErMin=20 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-12 BMatP= 4.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-04 0.658D-04-0.351D-04-0.148D-03 0.206D-03 0.395D-03
 Coeff-Com: -0.113D-02-0.455D-02-0.399D-02 0.114D-01 0.241D-02-0.114D-02
 Coeff-Com: -0.189D-01-0.446D-01 0.648D-01 0.249D+00-0.128D+00-0.616D+00
 Coeff-Com:  0.276D+00 0.121D+01
 Coeff:      0.302D-04 0.658D-04-0.351D-04-0.148D-03 0.206D-03 0.395D-03
 Coeff:     -0.113D-02-0.455D-02-0.399D-02 0.114D-01 0.241D-02-0.114D-02
 Coeff:     -0.189D-01-0.446D-01 0.648D-01 0.249D+00-0.128D+00-0.616D+00
 Coeff:      0.276D+00 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=6.67D-06 DE= 1.09D-11 OVMax= 4.41D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  2.50D+00  3.00D+00  2.11D+00  1.32D+00
                    CP:  1.95D+00  2.74D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.63D+00  1.04D+00
 E= -2747.53965696454     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53965696456     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-03 0.533D-03 0.595D-03-0.964D-03-0.110D-02 0.217D-02
 Coeff-Com:  0.473D-02-0.348D-02-0.109D-01-0.137D-03 0.285D-01-0.707D-02
 Coeff-Com: -0.916D-01-0.486D-01 0.211D+00 0.155D+00-0.398D+00-0.150D+00
 Coeff-Com:  0.313D+00 0.997D+00
 Coeff:     -0.509D-03 0.533D-03 0.595D-03-0.964D-03-0.110D-02 0.217D-02
 Coeff:      0.473D-02-0.348D-02-0.109D-01-0.137D-03 0.285D-01-0.707D-02
 Coeff:     -0.916D-01-0.486D-01 0.211D+00 0.155D+00-0.398D+00-0.150D+00
 Coeff:      0.313D+00 0.997D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.84D-06 DE= 1.27D-11 OVMax= 1.74D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.00D+00  2.50D+00  3.00D+00  2.11D+00  1.32D+00
                    CP:  1.96D+00  2.81D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.68D+00  1.19D+00  1.31D+00
 E= -2747.53965696452     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.78D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53965696456     IErMin=20 ErrMin= 4.78D-09
 ErrMax= 4.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.75D-14 BMatP= 3.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.738D-04-0.168D-03-0.117D-03 0.973D-03 0.127D-02
 Coeff-Com: -0.229D-02-0.330D-02 0.185D-02 0.670D-02-0.162D-02-0.162D-01
 Coeff-Com: -0.230D-01 0.780D-02 0.753D-01 0.153D-01-0.104D+00-0.206D+00
 Coeff-Com:  0.284D+00 0.964D+00
 Coeff:      0.109D-03-0.738D-04-0.168D-03-0.117D-03 0.973D-03 0.127D-02
 Coeff:     -0.229D-02-0.330D-02 0.185D-02 0.670D-02-0.162D-02-0.162D-01
 Coeff:     -0.230D-01 0.780D-02 0.753D-01 0.153D-01-0.104D+00-0.206D+00
 Coeff:      0.284D+00 0.964D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.59D-09 MaxDP=9.83D-07 DE= 1.55D-11 OVMax= 4.99D-07

 Error on total polarization charges =  0.01495
 SCF Done:  E(UBHandHLYP) =  -2747.53965696     A.U. after   34 cycles
            NFock= 34  Conv=0.86D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739390492646D+03 PE=-9.705167521688D+03 EE= 2.619424731443D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 31 19:23:10 2021, MaxMem=  4294967296 cpu:      4903.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15027131D+03


 **** Warning!!: The largest beta MO coefficient is  0.14727296D+03

 Leave Link  801 at Sat Jul 31 19:23:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 19:23:10 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 19:23:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 19:27:39 2021, MaxMem=  4294967296 cpu:      4276.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+02 1.46D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.39D+00 4.60D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-01 6.10D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 4.94D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-05 6.61D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-07 5.16D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-09 4.86D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-11 2.89D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.26D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.59D-15 4.46D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-14 2.22D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 19:45:41 2021, MaxMem=  4294967296 cpu:     17283.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Sat Jul 31 19:45:50 2021, MaxMem=  4294967296 cpu:       140.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 19:45:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 19:49:25 2021, MaxMem=  4294967296 cpu:      3441.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.63274244D-02 5.68246735D+00 1.46346759D+00
 Polarizability= 1.65745902D+02 9.92015359D-01 1.57941235D+02
                -4.89147075D+00-2.71622471D+00 1.42906143D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004368018   -0.001363874   -0.003083033
      2        6          -0.004936200    0.004203912    0.000758716
      3        1          -0.000311507    0.000924267   -0.000031699
      4        1          -0.000514058    0.000450955   -0.000069120
      5        1          -0.000803722   -0.000516372   -0.000356554
      6        6           0.003801665   -0.001931983   -0.002373368
      7        7           0.004892995    0.001712325   -0.001101946
      8        1          -0.000842842   -0.000087305    0.002699966
      9        1           0.001587221    0.000742140   -0.000439426
     10        1          -0.000887483   -0.000055902   -0.000174957
     11        8           0.000813094    0.002022278   -0.001766729
     12        1          -0.000429540   -0.000379048   -0.000009097
     13        8          -0.002713765    0.005713616    0.015469902
     14        1          -0.002316967    0.004664951    0.003306641
     15        8           0.020114088   -0.020500393   -0.015507623
     16        1           0.003625654    0.001816130    0.000266401
     17        6           0.006295211    0.022977419   -0.014984600
     18        6          -0.016525554    0.006351558    0.001458979
     19        6           0.002700135   -0.007020040    0.004152934
     20        8           0.008813164    0.001001990    0.005293583
     21        1          -0.001699433   -0.000578629   -0.000827193
     22        1           0.002635956   -0.001537177   -0.001073968
     23        7           0.034860359    0.026180669    0.054898456
     24        1           0.000144926    0.000267326   -0.001661112
     25       29          -0.018570252   -0.024997731    0.012050710
     26       17          -0.018593420    0.041515101   -0.025355420
     27        1          -0.010746974   -0.029727831   -0.024705020
     28        1          -0.014760768   -0.031848351   -0.006835425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054898456 RMS     0.013130518
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.074488302 RMS     0.014042088
 Search for a local minimum.
 Step number   6 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14042D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01654  -0.00338  -0.00070   0.00277   0.00279
     Eigenvalues ---    0.00507   0.00578   0.01307   0.01434   0.01565
     Eigenvalues ---    0.02226   0.02554   0.02841   0.03717   0.04338
     Eigenvalues ---    0.04451   0.04575   0.04686   0.04761   0.04780
     Eigenvalues ---    0.04849   0.04975   0.05425   0.05730   0.05881
     Eigenvalues ---    0.06254   0.06312   0.06772   0.07208   0.09143
     Eigenvalues ---    0.11410   0.12058   0.13171   0.13447   0.14087
     Eigenvalues ---    0.14750   0.15707   0.15976   0.16351   0.16733
     Eigenvalues ---    0.17178   0.17635   0.18019   0.18281   0.18782
     Eigenvalues ---    0.19762   0.21174   0.22435   0.24622   0.26438
     Eigenvalues ---    0.26619   0.27556   0.30684   0.32283   0.33780
     Eigenvalues ---    0.34842   0.35731   0.35963   0.36222   0.36329
     Eigenvalues ---    0.36410   0.36896   0.36990   0.37075   0.37108
     Eigenvalues ---    0.39252   0.39906   0.45422   0.48188   0.48311
     Eigenvalues ---    0.50901   0.54611   0.56122   0.56315   0.85913
     Eigenvalues ---    0.87583   1.38878   2.51476
 Eigenvalue     1 is  -1.65D-02 should be greater than     0.000000 Eigenvector:
                          D29       D27       D31       A45       A44
   1                    0.36434   0.35909   0.33031  -0.30588   0.22909
                          R16       D35       D33       D34       D20
   1                   -0.20610   0.19799   0.18749   0.17003   0.16172
 Eigenvalue     2 is  -3.38D-03 should be greater than     0.000000 Eigenvector:
                          D33       D41       D37       D39       D34
   1                    0.35064  -0.32270  -0.31880  -0.31736   0.29933
                          D42       D38       D40       D35       D36
   1                   -0.26722  -0.26332  -0.26188  -0.25314  -0.18995
 Eigenvalue     3 is  -6.97D-04 should be greater than     0.000000 Eigenvector:
                          D16       D17       D22       D23       D19
   1                    0.28771   0.28645   0.28448   0.28322   0.26881
                          D20       D18       D24       D21       D32
   1                    0.26755   0.25991   0.25668   0.24101  -0.20016
 RFO step:  Lambda=-7.22566508D-02 EMin=-1.65407323D-02
 Quintic linear search produced a step of -0.32641.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.800
 Iteration  1 RMS(Cart)=  0.35521239 RMS(Int)=  0.04656504
 Iteration  2 RMS(Cart)=  0.22440863 RMS(Int)=  0.01259861
 Iteration  3 RMS(Cart)=  0.03347403 RMS(Int)=  0.00087171
 Iteration  4 RMS(Cart)=  0.00052628 RMS(Int)=  0.00084117
 Iteration  5 RMS(Cart)=  0.00000019 RMS(Int)=  0.00084117
 ITry= 1 IFail=0 DXMaxC= 2.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88681  -0.00041   0.00055  -0.00671  -0.00616   2.88065
    R2        2.04850  -0.00004   0.00028  -0.00026   0.00002   2.04851
    R3        2.05407  -0.00054   0.00032  -0.00227  -0.00196   2.05212
    R4        2.04864   0.00064   0.00010  -0.00118  -0.00108   2.04757
    R5        2.86344   0.01221   0.00157   0.00411   0.00568   2.86911
    R6        2.76542   0.00626  -0.00396   0.00170  -0.00226   2.76316
    R7        2.05487  -0.00032   0.00085   0.00173   0.00259   2.05745
    R8        2.46956  -0.00164   0.00142  -0.01464  -0.01322   2.45634
    R9        2.29743   0.00214   0.00003   0.01643   0.01646   2.31388
   R10        1.90608   0.00040  -0.00078   0.00038  -0.00039   1.90569
   R11        1.90560   0.00052  -0.00061   0.00069   0.00008   1.90568
   R12        4.13646  -0.01362   0.05495  -0.07450  -0.01955   4.11691
   R13        1.81313   0.00057   0.00006   0.00102   0.00108   1.81421
   R14        2.05414   0.00022   0.00058   0.00222   0.00279   2.05693
   R15        2.31513   0.02287  -0.00027   0.00499   0.00472   2.31985
   R16        3.61845   0.03261   0.01123  -0.09624  -0.08501   3.53344
   R17        2.05383   0.00014  -0.00032   0.00103   0.00071   2.05454
   R18        2.89236   0.00947  -0.00642  -0.02050  -0.02692   2.86544
   R19        2.85999   0.00411  -0.00091   0.01476   0.01385   2.87385
   R20        2.86403  -0.03607  -0.01976  -0.05332  -0.07308   2.79095
   R21        2.44321   0.00474  -0.00021   0.00033   0.00012   2.44333
   R22        2.05192  -0.00115  -0.00026  -0.00148  -0.00174   2.05018
   R23        2.04656   0.00137   0.00028   0.00344   0.00372   2.05028
   R24        1.81365   0.00177   0.00011  -0.00287  -0.00276   1.81089
   R25        1.97353  -0.02064  -0.00031  -0.03883  -0.03915   1.93439
   R26        1.97843  -0.02029  -0.00678  -0.04335  -0.05013   1.92830
   R27        4.03319   0.05154   0.00274   0.21812   0.22086   4.25405
    A1        1.95582  -0.00153   0.00162  -0.00997  -0.00836   1.94746
    A2        1.93979  -0.00015   0.00090   0.00533   0.00625   1.94604
    A3        1.90219   0.00047  -0.00156  -0.00308  -0.00466   1.89754
    A4        1.89429   0.00062  -0.00065   0.00367   0.00303   1.89732
    A5        1.87917   0.00026  -0.00029   0.00212   0.00179   1.88096
    A6        1.89055   0.00039  -0.00010   0.00221   0.00211   1.89266
    A7        1.91868  -0.00604   0.00937   0.03116   0.04069   1.95937
    A8        1.98480  -0.01110  -0.00420  -0.01789  -0.02235   1.96245
    A9        1.90438   0.00468  -0.00008   0.00171   0.00200   1.90638
   A10        1.86090   0.01848  -0.00159   0.00925   0.00772   1.86862
   A11        1.89482  -0.00459  -0.00889  -0.04239  -0.05119   1.84364
   A12        1.89809  -0.00116   0.00505   0.01627   0.02133   1.91942
   A13        2.09859  -0.01139  -0.00239  -0.00671  -0.00948   2.08910
   A14        2.10282   0.02451   0.00505   0.03251   0.03717   2.13998
   A15        2.08089  -0.01312  -0.00241  -0.02403  -0.02682   2.05407
   A16        1.92658  -0.00127   0.00549   0.02766   0.03289   1.95947
   A17        1.93377  -0.00094  -0.00312  -0.00333  -0.00547   1.92829
   A18        1.99839   0.00534  -0.00465  -0.08979  -0.09433   1.90405
   A19        1.85179   0.00069   0.00011   0.00108   0.00037   1.85216
   A20        1.89926  -0.00176  -0.00418   0.01706   0.01264   1.91190
   A21        1.84687  -0.00241   0.00666   0.05440   0.06016   1.90702
   A22        1.98418   0.00010  -0.00095   0.00280   0.00184   1.98602
   A23        1.95267   0.07449  -0.00143   0.19886   0.19743   2.15010
   A24        1.83623   0.00091  -0.01219  -0.02248  -0.03443   1.80180
   A25        1.93480   0.00338   0.00319   0.00557   0.00832   1.94312
   A26        1.92094  -0.01208  -0.01419  -0.00530  -0.01910   1.90184
   A27        1.99371  -0.01143   0.00688  -0.00961  -0.00285   1.99086
   A28        1.79334   0.01544   0.00671   0.05084   0.05799   1.85133
   A29        1.97541   0.00370   0.00716  -0.01721  -0.01030   1.96511
   A30        2.03808   0.06512   0.00251   0.06863   0.07105   2.10913
   A31        2.06458  -0.02122   0.00244  -0.02999  -0.02757   2.03701
   A32        2.17668  -0.04353  -0.00542  -0.03996  -0.04541   2.13127
   A33        1.90469   0.00650   0.00054   0.04271   0.04330   1.94798
   A34        1.86405  -0.00115   0.00030  -0.01578  -0.01525   1.84880
   A35        1.91081  -0.00221  -0.00080  -0.00022  -0.00115   1.90966
   A36        1.92894  -0.00297  -0.00143  -0.01777  -0.01920   1.90974
   A37        1.95488  -0.00178   0.00041  -0.01098  -0.01077   1.94410
   A38        1.89822   0.00159   0.00097   0.00170   0.00242   1.90064
   A39        1.97131   0.00442   0.00049   0.00711   0.00760   1.97891
   A40        1.97264  -0.01151  -0.02979  -0.06164  -0.09135   1.88129
   A41        1.91887  -0.01346   0.02850  -0.03297  -0.00439   1.91448
   A42        1.52285   0.02727   0.01966   0.11817   0.13805   1.66091
   A43        1.50041   0.01810  -0.02128   0.10050   0.07964   1.58005
   A44        1.90922  -0.01010  -0.02045   0.16417   0.14887   2.05810
   A45        1.81689   0.00339  -0.01618  -0.22623  -0.24155   1.57534
    D1        1.10127  -0.00627  -0.00159  -0.02010  -0.02161   1.07966
    D2       -3.09708   0.00569   0.00017   0.00193   0.00202  -3.09506
    D3       -0.97486   0.00010   0.00374   0.01197   0.01565  -0.95920
    D4       -1.02160  -0.00589  -0.00254  -0.02162  -0.02406  -1.04565
    D5        1.06323   0.00608  -0.00078   0.00041  -0.00043   1.06281
    D6       -3.09773   0.00048   0.00279   0.01046   0.01320  -3.08452
    D7       -3.10387  -0.00659  -0.00198  -0.02565  -0.02751  -3.13138
    D8       -1.01904   0.00538  -0.00022  -0.00362  -0.00388  -1.02292
    D9        1.10318  -0.00021   0.00335   0.00643   0.00975   1.11294
   D10       -1.09285  -0.00288   0.00352   0.00602   0.00969  -1.08315
   D11        2.00309  -0.00320   0.01228   0.05100   0.06388   2.06697
   D12        3.03139   0.00258   0.00404   0.00330   0.00692   3.03831
   D13       -0.15586   0.00226   0.01280   0.04827   0.06111  -0.09475
   D14        0.98913  -0.00352   0.00340   0.00083   0.00381   0.99295
   D15       -2.19812  -0.00384   0.01216   0.04580   0.05800  -2.14012
   D16        0.16077  -0.00094   0.00087   0.11129   0.11210   0.27287
   D17        2.20685  -0.00145   0.00245   0.12768   0.12981   2.33666
   D18       -1.98943  -0.00157   0.00559   0.13353   0.13962  -1.84981
   D19        2.27816  -0.00250   0.00890   0.14577   0.15454   2.43270
   D20       -1.95894  -0.00301   0.01048   0.16216   0.17225  -1.78670
   D21        0.12796  -0.00313   0.01361   0.16801   0.18206   0.31002
   D22       -1.96494   0.00136   0.00017   0.10928   0.10934  -1.85560
   D23        0.08114   0.00086   0.00175   0.12567   0.12705   0.20819
   D24        2.16804   0.00074   0.00488   0.13152   0.13686   2.30490
   D25       -0.09250   0.00035   0.00449   0.03101   0.03479  -0.05771
   D26        3.09418  -0.00031  -0.00425  -0.01487  -0.01841   3.07577
   D27        2.58880  -0.00613   0.02797   0.19208   0.22115   2.80995
   D28       -1.88729   0.00359   0.00535  -0.01108  -0.00509  -1.89239
   D29        0.42396  -0.00692   0.02731   0.20702   0.23472   0.65868
   D30        2.23105   0.00279   0.00469   0.00386   0.00848   2.23953
   D31       -1.55950  -0.00572   0.02585   0.17097   0.19604  -1.36347
   D32        0.24758   0.00400   0.00323  -0.03219  -0.03020   0.21738
   D33       -0.38861   0.02124   0.07059   0.34591   0.41669   0.02808
   D34        2.66346   0.02319   0.06516   0.32844   0.39339   3.05685
   D35       -2.04371   0.00978   0.01227  -0.00961  -0.00248  -2.04619
   D36        2.33718   0.01578   0.03697  -0.20046  -0.15836   2.17882
   D37        1.71660   0.00647   0.02132  -0.15707  -0.13618   1.58042
   D38       -1.32908   0.00258   0.02658  -0.13946  -0.11308  -1.44216
   D39       -2.44079   0.00448   0.02077  -0.17156  -0.15093  -2.59173
   D40        0.79672   0.00059   0.02602  -0.15394  -0.12784   0.66888
   D41       -0.29425   0.01316   0.03883  -0.16341  -0.12435  -0.41860
   D42        2.94326   0.00927   0.04408  -0.14580  -0.10125   2.84201
   D43        0.93748   0.00221  -0.00096  -0.04710  -0.04818   0.88931
   D44       -1.10740   0.00144  -0.00081  -0.04314  -0.04384  -1.15124
   D45        3.05621   0.00272  -0.00132  -0.02529  -0.02667   3.02954
   D46       -1.13319   0.00638   0.00783  -0.01558  -0.00795  -1.14114
   D47        3.10511   0.00561   0.00798  -0.01161  -0.00361   3.10150
   D48        0.98553   0.00688   0.00746   0.00623   0.01356   0.99909
   D49        3.10566  -0.00835  -0.01190  -0.06272  -0.07459   3.03107
   D50        1.06078  -0.00912  -0.01175  -0.05876  -0.07025   0.99053
   D51       -1.05880  -0.00785  -0.01227  -0.04091  -0.05308  -1.11188
   D52        2.72970   0.00999  -0.00486   0.05282   0.04804   2.77774
   D53        1.05994  -0.01073  -0.02617  -0.04394  -0.06990   0.99004
   D54       -1.60478   0.01377  -0.02089   0.04982   0.02875  -1.57603
   D55        3.00864  -0.00695  -0.04221  -0.04693  -0.08920   2.91944
   D56        0.55398   0.01214  -0.00324   0.06232   0.05900   0.61298
   D57       -1.11578  -0.00858  -0.02455  -0.03444  -0.05895  -1.17473
   D58       -3.10736  -0.00512   0.00186  -0.05738  -0.05608   3.11975
   D59       -0.06302   0.00315  -0.00347  -0.07029  -0.07320  -0.13621
         Item               Value     Threshold  Converged?
 Maximum Force            0.074488     0.000450     NO 
 RMS     Force            0.014042     0.000300     NO 
 Maximum Displacement     2.044210     0.001800     NO 
 RMS     Displacement     0.576652     0.001200     NO 
 Predicted change in Energy=-3.974589D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.467974   -1.516198    0.741477
      2          6           0       -2.746845   -0.362689   -0.215270
      3          1           0       -3.289441   -1.668872    1.432125
      4          1           0       -1.559449   -1.349019    1.312340
      5          1           0       -2.347767   -2.425352    0.164401
      6          6           0       -2.915469    0.959584    0.511577
      7          7           0       -1.677720   -0.179971   -1.195894
      8          1           0       -3.692529   -0.540088   -0.724781
      9          1           0       -1.065787   -0.979861   -1.247614
     10          1           0       -2.063126   -0.062029   -2.120290
     11          8           0       -3.886103    1.106921    1.363480
     12          1           0       -4.466786    0.344854    1.424575
     13          8           0       -2.172714    1.914884    0.324481
     14          1           0        2.041442   -0.176132    0.578445
     15          8           0        0.901242    0.996737   -1.727010
     16          1           0        4.419429    0.428784    0.251275
     17          6           0        2.284514    0.820593    0.214786
     18          6           0        2.008801    0.724085   -1.273134
     19          6           0        3.716879    1.200225    0.556787
     20          8           0        2.871844    0.233818   -2.101702
     21          1           0        3.819772    1.287222    1.633295
     22          1           0        3.724571    0.056500   -1.702053
     23          7           0        1.299345    1.780992    0.751757
     24          1           0        3.996048    2.143769    0.099695
     25         29           0       -0.521364    1.589352   -0.668141
     26         17           0       -0.739085    3.416405   -1.965117
     27          1           0        1.716434    2.714733    0.707149
     28          1           0        1.291970    1.732313    1.770980
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524375   0.000000
     3  H    1.084026   2.171276   0.000000
     4  H    1.085933   2.171716   1.763386   0.000000
     5  H    1.083526   2.134946   1.751039   1.760029   0.000000
     6  C    2.526381   1.518270   2.809990   2.794577   3.449725
     7  N    2.482622   1.462202   3.423588   2.769820   2.709446
     8  H    2.145283   1.088757   2.467565   3.058474   2.480574
     9  H    2.492041   2.067025   3.549701   2.633124   2.393052
    10  H    3.235463   2.046208   4.087230   3.700403   3.299413
    11  O    3.046101   2.439286   2.840026   3.383427   4.035000
    12  H    2.815207   2.479498   2.332658   3.366662   3.708413
    13  O    3.468917   2.410040   3.913727   3.464827   4.346713
    14  H    4.707142   4.857209   5.601371   3.857548   4.949300
    15  O    4.874411   4.176354   5.886207   4.560178   5.083718
    16  H    7.173532   7.224927   8.075968   6.327197   7.344969
    17  C    5.322042   5.186489   6.224816   4.548394   5.656564
    18  C    5.396206   4.991625   6.412179   4.869789   5.564633
    19  C    6.757623   6.694662   7.621447   5.908396   7.076630
    20  O    6.297609   5.956854   7.353204   5.813554   6.280983
    21  H    6.941920   7.018537   7.701940   5.999066   7.347066
    22  H    6.840455   6.653229   7.873776   6.243629   6.820302
    23  N    5.006421   4.679974   5.781127   4.275971   5.598191
    24  H    7.455925   7.200565   8.330064   6.673352   7.818250
    25  Cu   3.926927   2.994715   4.763339   3.692418   4.488510
    26  Cl   5.886023   4.623268   6.626131   5.841574   6.422524
    27  H    5.950733   5.499295   6.693308   5.254688   6.575164
    28  H    5.074433   4.964498   5.715961   4.223215   5.754559
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.397095   0.000000
     8  H    2.093183   2.100259   0.000000
     9  H    3.205858   1.008445   2.714135   0.000000
    10  H    2.949051   1.008442   2.197940   1.612038   0.000000
    11  O    1.299838   3.617104   2.666635   4.373403   4.101992
    12  H    1.902115   3.862796   2.449965   4.523523   4.302232
    13  O    1.224454   2.635332   3.072080   3.475100   3.145965
    14  H    5.085793   4.120736   5.891459   3.692607   4.913621
    15  O    4.424922   2.884055   4.946618   2.829482   3.172244
    16  H    7.358685   6.296040   8.227714   5.858203   6.920169
    17  C    5.210300   4.323245   6.201555   4.074895   5.013340
    18  C    5.243004   3.796541   5.865492   3.515277   4.232758
    19  C    6.636866   5.837682   7.718189   5.557206   6.493727
    20  O    6.391319   4.657279   6.751729   4.208019   4.943866
    21  H    6.835867   6.354478   8.082961   6.108027   7.107628
    22  H    7.057326   5.431102   7.504955   4.922204   5.804000
    23  N    4.300821   4.062221   5.699683   4.148933   4.790782
    24  H    7.024316   6.266575   8.185174   6.098728   6.819638
    25  Cu   2.742277   2.178574   3.820212   2.689432   2.685671
    26  Cl   4.111767   3.795610   5.090688   4.466396   3.725139
    27  H    4.957149   4.849863   6.473112   5.021144   5.476303
    28  H    4.459344   4.612833   6.019789   4.693274   5.442271
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960037   0.000000
    13  O    2.160561   2.989643   0.000000
    14  H    6.115415   6.583646   4.711259   0.000000
    15  O    5.699293   6.258847   3.807994   2.826801   0.000000
    16  H    8.407064   8.963732   6.757974   2.475437   4.076006
    17  C    6.283152   6.875316   4.590903   1.088482   2.390615
    18  C    6.469017   7.025288   4.632002   2.059078   1.227611
    19  C    7.646227   8.273880   5.937340   2.168391   3.631109
    20  O    7.644583   8.142632   5.844649   2.835633   2.146093
    21  H    7.712705   8.342582   6.165781   2.533096   4.460253
    22  H    8.271834   8.772530   6.506797   2.843890   2.975879
    23  N    5.264736   5.980254   3.500812   2.100257   2.630177
    24  H    8.049876   8.752769   6.177098   3.071096   3.772314
    25  Cu   3.960012   4.636226   1.954029   3.352445   1.869814
    26  Cl   5.130009   5.900863   3.090650   5.206473   2.932943
    27  H    5.865514   6.660573   3.988943   2.911924   3.088880
    28  H    5.231597   5.933658   3.758953   2.371922   3.595786
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.170878   0.000000
    18  C    2.867430   1.516324   0.000000
    19  C    1.087215   1.520774   2.548108   0.000000
    20  O    2.823036   2.460768   1.292954   2.952218   0.000000
    21  H    1.733921   2.141712   3.470457   1.084907   3.994800
    22  H    2.106398   2.516321   1.890373   2.531902   0.958282
    23  N    3.437132   1.476910   2.391770   2.493947   3.606762
    24  H    1.772964   2.166423   2.801662   1.084963   3.123762
    25  Cu   5.157875   3.040312   2.741612   4.428834   3.925103
    26  Cl   6.359917   4.542286   3.908747   5.579164   4.815218
    27  H    3.569253   2.037867   2.823062   2.513587   3.921678
    28  H    3.713448   2.058669   3.285879   2.763615   4.442877
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.556443   0.000000
    23  N    2.715414   3.857043   0.000000
    24  H    1.765411   2.770683   2.798035   0.000000
    25  Cu   4.922738   4.631044   2.316855   4.615621   0.000000
    26  Cl   6.185885   5.593066   3.769771   5.320200   2.251148
    27  H    2.705470   4.111335   1.023634   2.427270   2.857559
    28  H    2.570379   4.559370   1.020411   3.205391   3.042684
                   26         27         28
    26  Cl   0.000000
    27  H    3.696339   0.000000
    28  H    4.573813   1.508992   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.99D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.620995    2.440708   -0.508902
      2          6           0        2.580920    0.941930   -0.784174
      3          1           0        3.568224    2.741394   -0.075937
      4          1           0        1.820606    2.744169    0.159334
      5          1           0        2.503381    2.969867   -1.447084
      6          6           0        2.725113    0.120056    0.484241
      7          7           0        1.334860    0.525442   -1.425975
      8          1           0        3.430119    0.669232   -1.408584
      9          1           0        0.821896    1.305604   -1.806996
     10          1           0        1.526007   -0.089742   -2.201840
     11          8           0        3.812594    0.211098    1.190410
     12          1           0        4.479738    0.782012    0.802277
     13          8           0        1.853880   -0.645297    0.877276
     14          1           0       -1.966050    2.084307    0.485671
     15          8           0       -1.417598   -0.238733   -1.028755
     16          1           0       -4.417698    1.869019    0.751864
     17          6           0       -2.387263    1.102912    0.695999
     18          6           0       -2.382327    0.425055   -0.660364
     19          6           0       -3.766013    1.216430    1.327598
     20          8           0       -3.320348    0.618648   -1.528909
     21          1           0       -3.677356    1.673458    2.307541
     22          1           0       -4.057635    1.125597   -1.185812
     23          7           0       -1.439113    0.343588    1.536059
     24          1           0       -4.233510    0.243231    1.434719
     25         29           0        0.097036   -0.518784    0.031273
     26         17           0       -0.144559   -2.745588   -0.193767
     27          1           0       -1.963690   -0.398438    2.007272
     28          1           0       -1.237576    0.868523    2.387567
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7385790      0.3427809      0.2972418
 Leave Link  202 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.2368115451 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2238
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    301.552 Ang**2
 GePol: Cavity volume                                =    305.543 Ang**3
 Leave Link  301 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.54D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.94D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 19:49:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992946    0.112505   -0.024990   -0.027878 Ang=  13.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7539 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03257247689    
 Leave Link  401 at Sat Jul 31 19:49:29 2021, MaxMem=  4294967296 cpu:        37.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15025932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2237.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1864    124.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2237.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.33D-10 for   1878   1830.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    930.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.66D-15 for   1991    310.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    150.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.89D-16 for   2238   2188.
 E= -2746.77486970621    
 DIIS: error= 5.84D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.77486970621     IErMin= 1 ErrMin= 5.84D-02
 ErrMax= 5.84D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D+00 BMatP= 4.29D+00
 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.07D-01 MaxDP=1.66D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.14D-02    CP:  2.03D+00
 E= -2745.59323460851     Delta-E=        1.181635097701 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.88D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.77486970621     IErMin= 1 ErrMin= 5.84D-02
 ErrMax= 7.88D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 4.29D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D+00 0.199D+00
 Coeff:      0.801D+00 0.199D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.75D-01 MaxDP=2.89D+01 DE= 1.18D+00 OVMax= 4.34D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.43D-02    CP:  1.06D+00  3.92D-02
 E= -2747.19750143887     Delta-E=       -1.604266830365 Rises=F Damp=F
 DIIS: error= 3.49D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.19750143887     IErMin= 3 ErrMin= 3.49D-02
 ErrMax= 3.49D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D+00 BMatP= 4.29D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D+00 0.252D+00 0.642D+00
 Coeff:      0.106D+00 0.252D+00 0.642D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=2.95D-02 MaxDP=3.99D+00 DE=-1.60D+00 OVMax= 2.37D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.81D-03    CP:  9.28D-01  1.77D-01  3.05D-01
 E= -2747.54113834308     Delta-E=       -0.343636904214 Rises=F Damp=F
 DIIS: error= 3.54D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54113834308     IErMin= 4 ErrMin= 3.54D-03
 ErrMax= 3.54D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-02 BMatP= 3.09D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.113D-01 0.876D-01 0.911D+00
 Coeff:     -0.101D-01 0.113D-01 0.876D-01 0.911D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.71D-03 MaxDP=5.06D-01 DE=-3.44D-01 OVMax= 7.07D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.56D-03    CP:  9.30D-01  1.71D-01  2.78D-01  1.01D+00
 E= -2747.55201313948     Delta-E=       -0.010874796397 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55201313948     IErMin= 5 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-02 BMatP= 4.92D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-02-0.113D-01 0.306D-01 0.386D+00 0.600D+00
 Coeff:     -0.548D-02-0.113D-01 0.306D-01 0.386D+00 0.600D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.54D-03 MaxDP=2.18D-01 DE=-1.09D-02 OVMax= 1.76D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.67D-04    CP:  9.25D-01  1.68D-01  2.92D-01  1.01D+00  6.74D-01
 E= -2747.55713641740     Delta-E=       -0.005123277916 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.55713641740     IErMin= 6 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-03 BMatP= 2.58D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-02-0.618D-02 0.195D-01-0.142D-01 0.142D+00 0.861D+00
 Coeff:     -0.179D-02-0.618D-02 0.195D-01-0.142D-01 0.142D+00 0.861D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.39D-03 MaxDP=1.83D-01 DE=-5.12D-03 OVMax= 1.62D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.21D-04    CP:  9.26D-01  1.61D-01  3.24D-01  9.82D-01  5.67D-01
                    CP:  1.32D+00
 E= -2747.55875022428     Delta-E=       -0.001613806879 Rises=F Damp=F
 DIIS: error= 6.46D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.55875022428     IErMin= 7 ErrMin= 6.46D-04
 ErrMax= 6.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-03 BMatP= 4.98D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-03-0.610D-03 0.535D-02-0.102D+00-0.107D+00 0.346D+00
 Coeff-Com:  0.858D+00
 Coeff:      0.337D-03-0.610D-03 0.535D-02-0.102D+00-0.107D+00 0.346D+00
 Coeff:      0.858D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.93D-04 MaxDP=9.95D-02 DE=-1.61D-03 OVMax= 1.61D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.40D-04    CP:  9.25D-01  1.57D-01  3.41D-01  9.69D-01  4.89D-01
                    CP:  1.60D+00  1.41D+00
 E= -2747.55964853768     Delta-E=       -0.000898313405 Rises=F Damp=F
 DIIS: error= 5.38D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.55964853768     IErMin= 8 ErrMin= 5.38D-04
 ErrMax= 5.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-04 BMatP= 1.15D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-03 0.751D-03-0.222D-02-0.162D-01-0.436D-01-0.618D-01
 Coeff-Com:  0.252D+00 0.870D+00
 Coeff:      0.444D-03 0.751D-03-0.222D-02-0.162D-01-0.436D-01-0.618D-01
 Coeff:      0.252D+00 0.870D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=2.78D-02 DE=-8.98D-04 OVMax= 1.39D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  9.25D-01  1.58D-01  3.42D-01  9.70D-01  4.70D-01
                    CP:  1.74D+00  1.63D+00  1.53D+00
 E= -2747.56021576254     Delta-E=       -0.000567224864 Rises=F Damp=F
 DIIS: error= 4.82D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.56021576254     IErMin= 9 ErrMin= 4.82D-04
 ErrMax= 4.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-04 BMatP= 3.73D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03 0.184D-03-0.228D-02 0.323D-01 0.358D-01-0.110D+00
 Coeff-Com: -0.241D+00 0.766D-01 0.121D+01
 Coeff:     -0.108D-03 0.184D-03-0.228D-02 0.323D-01 0.358D-01-0.110D+00
 Coeff:     -0.241D+00 0.766D-01 0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.85D-04 MaxDP=5.50D-02 DE=-5.67D-04 OVMax= 1.89D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.38D-05    CP:  9.26D-01  1.60D-01  3.44D-01  9.68D-01  4.47D-01
                    CP:  1.84D+00  1.89D+00  2.53D+00  2.10D+00
 E= -2747.56088315658     Delta-E=       -0.000667394033 Rises=F Damp=F
 DIIS: error= 4.28D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.56088315658     IErMin=10 ErrMin= 4.28D-04
 ErrMax= 4.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-04 BMatP= 2.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-03-0.102D-02 0.463D-02 0.104D-01 0.571D-01 0.121D+00
 Coeff-Com: -0.356D+00-0.140D+01-0.135D-01 0.258D+01
 Coeff:     -0.522D-03-0.102D-02 0.463D-02 0.104D-01 0.571D-01 0.121D+00
 Coeff:     -0.356D+00-0.140D+01-0.135D-01 0.258D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.22D-03 MaxDP=2.10D-01 DE=-6.67D-04 OVMax= 4.95D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.94D-04    CP:  9.29D-01  1.64D-01  3.55D-01  9.54D-01  3.94D-01
                    CP:  2.13D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.56234206363     Delta-E=       -0.001458907051 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.56234206363     IErMin=11 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.10D-05 BMatP= 2.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-03-0.800D-03 0.320D-02 0.182D-02 0.780D-02 0.984D-01
 Coeff-Com:  0.641D-01-0.171D+00-0.823D+00 0.428D+00 0.139D+01
 Coeff:     -0.499D-03-0.800D-03 0.320D-02 0.182D-02 0.780D-02 0.984D-01
 Coeff:      0.641D-01-0.171D+00-0.823D+00 0.428D+00 0.139D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.03D-04 MaxDP=1.45D-01 DE=-1.46D-03 OVMax= 3.26D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.61D-04    CP:  9.31D-01  1.67D-01  3.61D-01  9.43D-01  3.72D-01
                    CP:  2.23D+00  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2747.56287788107     Delta-E=       -0.000535817445 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.56287788107     IErMin=12 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-05 BMatP= 9.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03-0.122D-03 0.260D-03 0.756D-02-0.358D-02-0.882D-02
 Coeff-Com:  0.931D-01 0.354D+00-0.226D+00-0.566D+00 0.137D+00 0.121D+01
 Coeff:     -0.171D-03-0.122D-03 0.260D-03 0.756D-02-0.358D-02-0.882D-02
 Coeff:      0.931D-01 0.354D+00-0.226D+00-0.566D+00 0.137D+00 0.121D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.37D-04 MaxDP=7.35D-02 DE=-5.36D-04 OVMax= 1.67D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  9.33D-01  1.68D-01  3.68D-01  9.36D-01  3.48D-01
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.45D+00
 E= -2747.56302748519     Delta-E=       -0.000149604120 Rises=F Damp=F
 DIIS: error= 7.35D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.56302748519     IErMin=13 ErrMin= 7.35D-05
 ErrMax= 7.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 3.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-05 0.897D-04-0.363D-03 0.277D-02 0.715D-02-0.173D-01
 Coeff-Com: -0.556D-01-0.101D+00 0.197D+00 0.989D-01-0.644D+00 0.320D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.300D-05 0.897D-04-0.363D-03 0.277D-02 0.715D-02-0.173D-01
 Coeff:     -0.556D-01-0.101D+00 0.197D+00 0.989D-01-0.644D+00 0.320D+00
 Coeff:      0.119D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.53D-04 MaxDP=5.54D-02 DE=-1.50D-04 OVMax= 1.55D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.62D-05    CP:  9.33D-01  1.69D-01  3.71D-01  9.31D-01  3.34D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.85D+00  1.56D+00
 E= -2747.56308209447     Delta-E=       -0.000054609273 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.56308209447     IErMin=14 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04-0.271D-04 0.193D-03 0.111D-02 0.621D-02 0.277D-02
 Coeff-Com: -0.539D-01-0.157D+00 0.103D+00 0.263D+00-0.253D+00-0.213D+00
 Coeff-Com:  0.421D+00 0.880D+00
 Coeff:     -0.175D-04-0.271D-04 0.193D-03 0.111D-02 0.621D-02 0.277D-02
 Coeff:     -0.539D-01-0.157D+00 0.103D+00 0.263D+00-0.253D+00-0.213D+00
 Coeff:      0.421D+00 0.880D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.33D-05 MaxDP=1.36D-02 DE=-5.46D-05 OVMax= 2.43D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.57D-05    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.30D-01
                    CP:  2.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.84D+00  1.88D+00  8.45D-01
 E= -2747.56308451076     Delta-E=       -0.000002416291 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.56308451076     IErMin=15 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.40D-07 BMatP= 2.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-05-0.276D-04 0.232D-03-0.595D-04 0.211D-02 0.588D-02
 Coeff-Com: -0.207D-01-0.738D-01 0.173D-01 0.138D+00-0.255D-01-0.176D+00
 Coeff-Com:  0.224D-01 0.402D+00 0.708D+00
 Coeff:     -0.410D-05-0.276D-04 0.232D-03-0.595D-04 0.211D-02 0.588D-02
 Coeff:     -0.207D-01-0.738D-01 0.173D-01 0.138D+00-0.255D-01-0.176D+00
 Coeff:      0.224D-01 0.402D+00 0.708D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=4.44D-03 DE=-2.42D-06 OVMax= 7.71D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.28D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.83D+00  1.97D+00  8.25D-01  1.36D+00
 E= -2747.56308486089     Delta-E=       -0.000000350134 Rises=F Damp=F
 DIIS: error= 8.38D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.56308486089     IErMin=16 ErrMin= 8.38D-06
 ErrMax= 8.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.37D-08 BMatP= 4.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05-0.327D-05 0.212D-04-0.156D-03-0.322D-03 0.130D-02
 Coeff-Com:  0.358D-02 0.578D-02-0.149D-01-0.662D-02 0.301D-01-0.659D-02
 Coeff-Com: -0.492D-01-0.353D-01 0.194D+00 0.878D+00
 Coeff:     -0.176D-05-0.327D-05 0.212D-04-0.156D-03-0.322D-03 0.130D-02
 Coeff:      0.358D-02 0.578D-02-0.149D-01-0.662D-02 0.301D-01-0.659D-02
 Coeff:     -0.492D-01-0.353D-01 0.194D+00 0.878D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.54D-06 MaxDP=6.66D-04 DE=-3.50D-07 OVMax= 3.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.28D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.83D+00  1.98D+00  8.50D-01  1.41D+00
                    CP:  1.06D+00
 E= -2747.56308498278     Delta-E=       -0.000000121888 Rises=F Damp=F
 DIIS: error= 7.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.56308498278     IErMin=17 ErrMin= 7.05D-06
 ErrMax= 7.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-08 BMatP= 9.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-08 0.463D-05-0.644D-04-0.241D-04-0.604D-03-0.104D-02
 Coeff-Com:  0.684D-02 0.211D-01-0.973D-02-0.389D-01 0.162D-01 0.469D-01
 Coeff-Com: -0.213D-01-0.130D+00-0.147D+00 0.309D+00 0.950D+00
 Coeff:     -0.182D-08 0.463D-05-0.644D-04-0.241D-04-0.604D-03-0.104D-02
 Coeff:      0.684D-02 0.211D-01-0.973D-02-0.389D-01 0.162D-01 0.469D-01
 Coeff:     -0.213D-01-0.130D+00-0.147D+00 0.309D+00 0.950D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=6.27D-04 DE=-1.22D-07 OVMax= 2.65D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.29D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.83D+00  1.98D+00  8.59D-01  1.42D+00
                    CP:  1.17D+00  1.54D+00
 E= -2747.56308508283     Delta-E=       -0.000000100050 Rises=F Damp=F
 DIIS: error= 5.93D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.56308508283     IErMin=18 ErrMin= 5.93D-06
 ErrMax= 5.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-08 BMatP= 5.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-05 0.365D-05 0.587D-05 0.123D-03 0.392D-03-0.768D-03
 Coeff-Com: -0.578D-02-0.128D-01 0.186D-01 0.218D-01-0.270D-01-0.215D-01
 Coeff-Com:  0.329D-01 0.871D-01-0.108D+00-0.909D+00-0.379D+00 0.230D+01
 Coeff:      0.353D-05 0.365D-05 0.587D-05 0.123D-03 0.392D-03-0.768D-03
 Coeff:     -0.578D-02-0.128D-01 0.186D-01 0.218D-01-0.270D-01-0.215D-01
 Coeff:      0.329D-01 0.871D-01-0.108D+00-0.909D+00-0.379D+00 0.230D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.86D-06 MaxDP=1.12D-03 DE=-1.00D-07 OVMax= 5.37D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.29D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.82D+00  1.98D+00  8.45D-01  1.50D+00
                    CP:  1.34D+00  2.07D+00  2.96D+00
 E= -2747.56308526797     Delta-E=       -0.000000185136 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.56308526797     IErMin=19 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-08 BMatP= 3.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05 0.258D-06 0.314D-04-0.182D-03 0.248D-03 0.737D-03
 Coeff-Com: -0.450D-02-0.156D-01 0.520D-02 0.262D-01-0.139D-01-0.260D-01
 Coeff-Com:  0.303D-01 0.128D+00 0.129D+00-0.331D+00-0.910D+00 0.284D+00
 Coeff-Com:  0.170D+01
 Coeff:      0.171D-05 0.258D-06 0.314D-04-0.182D-03 0.248D-03 0.737D-03
 Coeff:     -0.450D-02-0.156D-01 0.520D-02 0.262D-01-0.139D-01-0.260D-01
 Coeff:      0.303D-01 0.128D+00 0.129D+00-0.331D+00-0.910D+00 0.284D+00
 Coeff:      0.170D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.87D-03 DE=-1.85D-07 OVMax= 5.99D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  9.33D-01  1.69D-01  3.72D-01  9.31D-01  3.30D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.82D+00  1.94D+00  8.85D-01  1.39D+00
                    CP:  1.24D+00  2.55D+00  3.00D+00  1.89D+00
 E= -2747.56308538216     Delta-E=       -0.000000114196 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308538216     IErMin=20 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.22D-09 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.132D-05 0.270D-04-0.523D-04-0.355D-04 0.320D-03
 Coeff-Com: -0.558D-03-0.136D-02 0.101D-04 0.355D-02 0.355D-02-0.121D-01
 Coeff-Com: -0.883D-02 0.194D-01 0.806D-01 0.155D+00-0.155D+00-0.706D+00
 Coeff-Com:  0.543D+00 0.108D+01
 Coeff:      0.112D-05-0.132D-05 0.270D-04-0.523D-04-0.355D-04 0.320D-03
 Coeff:     -0.558D-03-0.136D-02 0.101D-04 0.355D-02 0.355D-02-0.121D-01
 Coeff:     -0.883D-02 0.194D-01 0.806D-01 0.155D+00-0.155D+00-0.706D+00
 Coeff:      0.543D+00 0.108D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.01D-06 MaxDP=7.79D-04 DE=-1.14D-07 OVMax= 3.17D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.56308540806     Delta-E=       -0.000000025897 Rises=F Damp=F
 DIIS: error= 4.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308540806     IErMin=20 ErrMin= 4.99D-07
 ErrMax= 4.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.72D-10 BMatP= 9.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-06-0.233D-05 0.266D-04-0.742D-04-0.161D-03 0.114D-02
 Coeff-Com:  0.381D-02-0.150D-02-0.684D-02 0.363D-02 0.622D-02-0.642D-02
 Coeff-Com: -0.255D-01-0.178D-01 0.112D+00 0.171D+00-0.201D+00-0.280D+00
 Coeff-Com:  0.176D+00 0.107D+01
 Coeff:     -0.528D-06-0.233D-05 0.266D-04-0.742D-04-0.161D-03 0.114D-02
 Coeff:      0.381D-02-0.150D-02-0.684D-02 0.363D-02 0.622D-02-0.642D-02
 Coeff:     -0.255D-01-0.178D-01 0.112D+00 0.171D+00-0.201D+00-0.280D+00
 Coeff:      0.176D+00 0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=2.75D-04 DE=-2.59D-08 OVMax= 1.00D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.00D+00
 E= -2747.56308541032     Delta-E=       -0.000000002264 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541032     IErMin=20 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 8.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05 0.715D-05-0.136D-04-0.765D-04 0.344D-03 0.959D-03
 Coeff-Com: -0.464D-03-0.204D-02 0.412D-03 0.340D-02 0.110D-03-0.755D-02
 Coeff-Com: -0.142D-01 0.779D-02 0.537D-01 0.472D-01-0.134D+00-0.112D+00
 Coeff-Com:  0.248D+00 0.908D+00
 Coeff:     -0.452D-05 0.715D-05-0.136D-04-0.765D-04 0.344D-03 0.959D-03
 Coeff:     -0.464D-03-0.204D-02 0.412D-03 0.340D-02 0.110D-03-0.755D-02
 Coeff:     -0.142D-01 0.779D-02 0.537D-01 0.472D-01-0.134D+00-0.112D+00
 Coeff:      0.248D+00 0.908D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.68D-07 MaxDP=7.01D-05 DE=-2.26D-09 OVMax= 2.15D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.00D+00  1.26D+00
 E= -2747.56308541060     Delta-E=       -0.000000000282 Rises=F Damp=F
 DIIS: error= 2.44D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541060     IErMin=20 ErrMin= 2.44D-07
 ErrMax= 2.44D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-11 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-06 0.198D-04 0.223D-04-0.251D-03-0.794D-03 0.401D-03
 Coeff-Com:  0.145D-02-0.859D-03-0.119D-02 0.140D-02 0.474D-02 0.914D-03
 Coeff-Com: -0.295D-01-0.316D-01 0.644D-01 0.486D-01-0.797D-01-0.212D+00
 Coeff-Com:  0.215D+00 0.102D+01
 Coeff:      0.242D-06 0.198D-04 0.223D-04-0.251D-03-0.794D-03 0.401D-03
 Coeff:      0.145D-02-0.859D-03-0.119D-02 0.140D-02 0.474D-02 0.914D-03
 Coeff:     -0.295D-01-0.316D-01 0.644D-01 0.486D-01-0.797D-01-0.212D+00
 Coeff:      0.215D+00 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.39D-07 MaxDP=1.01D-04 DE=-2.82D-10 OVMax= 8.57D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.41D-07    CP:  1.00D+00  1.30D+00 -5.32D-02
 E= -2747.56308541070     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541070     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-11 BMatP= 9.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-05 0.117D-04-0.140D-03-0.331D-03 0.176D-03 0.704D-03
 Coeff-Com: -0.355D-03-0.857D-03 0.470D-03 0.252D-02 0.353D-02-0.848D-02
 Coeff-Com: -0.210D-01 0.453D-03 0.531D-01 0.107D-01-0.138D+00-0.249D+00
 Coeff-Com:  0.232D+00 0.111D+01
 Coeff:      0.750D-05 0.117D-04-0.140D-03-0.331D-03 0.176D-03 0.704D-03
 Coeff:     -0.355D-03-0.857D-03 0.470D-03 0.252D-02 0.353D-02-0.848D-02
 Coeff:     -0.210D-01 0.453D-03 0.531D-01 0.107D-01-0.138D+00-0.249D+00
 Coeff:      0.232D+00 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.87D-08 MaxDP=6.35D-06 DE=-9.46D-11 OVMax= 7.83D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.63D-08    CP:  1.00D+00  1.32D+00  1.35D-02  1.13D+00
 E= -2747.56308541079     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541079     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-11 BMatP= 5.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.967D-05 0.394D-04 0.203D-03-0.471D-04-0.395D-03 0.914D-04
 Coeff-Com:  0.320D-03-0.216D-03-0.124D-02 0.462D-03 0.123D-01 0.111D-01
 Coeff-Com: -0.311D-01-0.200D-01 0.511D-01 0.101D+00-0.190D+00-0.646D+00
 Coeff-Com:  0.152D+00 0.156D+01
 Coeff:     -0.967D-05 0.394D-04 0.203D-03-0.471D-04-0.395D-03 0.914D-04
 Coeff:      0.320D-03-0.216D-03-0.124D-02 0.462D-03 0.123D-01 0.111D-01
 Coeff:     -0.311D-01-0.200D-01 0.511D-01 0.101D+00-0.190D+00-0.646D+00
 Coeff:      0.152D+00 0.156D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.27D-05 DE=-9.64D-11 OVMax= 1.15D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.63D-08    CP:  1.00D+00  1.29D+00  3.61D-01  9.99D-01  2.43D+00
 E= -2747.56308541090     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541090     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-11 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-04 0.149D-03-0.856D-04-0.349D-03 0.197D-03 0.466D-03
 Coeff-Com: -0.210D-03-0.132D-02-0.264D-02 0.128D-02 0.904D-02 0.117D-01
 Coeff-Com: -0.229D-01-0.343D-01 0.495D-01 0.218D+00 0.639D-01-0.691D+00
 Coeff-Com: -0.482D+00 0.188D+01
 Coeff:      0.646D-04 0.149D-03-0.856D-04-0.349D-03 0.197D-03 0.466D-03
 Coeff:     -0.210D-03-0.132D-02-0.264D-02 0.128D-02 0.904D-02 0.117D-01
 Coeff:     -0.229D-01-0.343D-01 0.495D-01 0.218D+00 0.639D-01-0.691D+00
 Coeff:     -0.482D+00 0.188D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.32D-05 DE=-1.06D-10 OVMax= 1.15D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.75D-08    CP:  1.00D+00  1.22D+00  4.23D-01  9.21D-01  3.00D+00
                    CP:  2.06D+00
 E= -2747.56308541089     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 6.99D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56308541090     IErMin=20 ErrMin= 6.99D-08
 ErrMax= 6.99D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.50D-12 BMatP= 1.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-04 0.148D-04 0.607D-04-0.377D-04-0.194D-04 0.800D-04
 Coeff-Com:  0.184D-03-0.860D-03-0.397D-02-0.180D-02 0.121D-01 0.628D-03
 Coeff-Com: -0.228D-01-0.568D-02 0.137D+00 0.218D+00-0.289D+00-0.727D+00
 Coeff-Com:  0.527D+00 0.116D+01
 Coeff:     -0.302D-04 0.148D-04 0.607D-04-0.377D-04-0.194D-04 0.800D-04
 Coeff:      0.184D-03-0.860D-03-0.397D-02-0.180D-02 0.121D-01 0.628D-03
 Coeff:     -0.228D-01-0.568D-02 0.137D+00 0.218D+00-0.289D+00-0.727D+00
 Coeff:      0.527D+00 0.116D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.41D-08 MaxDP=8.51D-06 DE= 7.28D-12 OVMax= 7.69D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.10D-08    CP:  1.00D+00  1.19D+00  4.15D-01  9.24D-01  3.00D+00
                    CP:  2.40D+00  1.61D+00
 E= -2747.56308541097     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 4.07D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541097     IErMin=20 ErrMin= 4.07D-08
 ErrMax= 4.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-12 BMatP= 7.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-04 0.415D-04 0.437D-04-0.335D-04-0.516D-04 0.361D-04
 Coeff-Com:  0.823D-03 0.339D-03-0.119D-02-0.385D-02 0.775D-02 0.819D-02
 Coeff-Com: -0.432D-01-0.936D-01 0.798D-01 0.406D+00 0.141D-01-0.115D+01
 Coeff-Com:  0.318D+00 0.145D+01
 Coeff:     -0.421D-04 0.415D-04 0.437D-04-0.335D-04-0.516D-04 0.361D-04
 Coeff:      0.823D-03 0.339D-03-0.119D-02-0.385D-02 0.775D-02 0.819D-02
 Coeff:     -0.432D-01-0.936D-01 0.798D-01 0.406D+00 0.141D-01-0.115D+01
 Coeff:      0.318D+00 0.145D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.69D-08 MaxDP=7.38D-06 DE=-7.19D-11 OVMax= 7.33D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00  1.18D+00  3.95D-01  9.99D-01  3.00D+00
                    CP:  2.76D+00  2.25D+00  1.29D+00
 E= -2747.56308541107     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56308541107     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-13 BMatP= 3.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05 0.475D-05-0.225D-04-0.162D-04 0.182D-04 0.313D-03
 Coeff-Com:  0.567D-03 0.110D-03-0.333D-02 0.103D-02 0.827D-02-0.460D-02
 Coeff-Com: -0.518D-01-0.294D-01 0.162D+00 0.153D+00-0.444D+00-0.126D+00
 Coeff-Com:  0.423D+00 0.911D+00
 Coeff:      0.439D-05 0.475D-05-0.225D-04-0.162D-04 0.182D-04 0.313D-03
 Coeff:      0.567D-03 0.110D-03-0.333D-02 0.103D-02 0.827D-02-0.460D-02
 Coeff:     -0.518D-01-0.294D-01 0.162D+00 0.153D+00-0.444D+00-0.126D+00
 Coeff:      0.423D+00 0.911D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=4.83D-06 DE=-1.07D-10 OVMax= 2.08D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.03D-09    CP:  1.00D+00  1.18D+00  3.68D-01  1.04D+00  3.00D+00
                    CP:  2.81D+00  2.33D+00  1.47D+00  1.27D+00
 E= -2747.56308541097     Delta-E=        0.000000000103 Rises=F Damp=F
 DIIS: error= 5.02D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56308541107     IErMin=20 ErrMin= 5.02D-09
 ErrMax= 5.02D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-13 BMatP= 5.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04-0.289D-04-0.470D-04 0.270D-04 0.143D-03 0.475D-03
 Coeff-Com:  0.341D-04-0.154D-02-0.192D-03 0.276D-02 0.386D-02-0.968D-02
 Coeff-Com: -0.217D-01-0.204D-02 0.590D-01 0.355D-01-0.110D+00-0.118D+00
 Coeff-Com:  0.332D+00 0.829D+00
 Coeff:      0.222D-04-0.289D-04-0.470D-04 0.270D-04 0.143D-03 0.475D-03
 Coeff:      0.341D-04-0.154D-02-0.192D-03 0.276D-02 0.386D-02-0.968D-02
 Coeff:     -0.217D-01-0.204D-02 0.590D-01 0.355D-01-0.110D+00-0.118D+00
 Coeff:      0.332D+00 0.829D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.95D-09 MaxDP=1.03D-06 DE= 1.03D-10 OVMax= 5.03D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.46D-09    CP:  1.00D+00  1.18D+00  3.64D-01  1.06D+00  3.00D+00
                    CP:  2.80D+00  2.34D+00  1.47D+00  1.40D+00  1.24D+00
 E= -2747.56308541105     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.97D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.56308541107     IErMin=20 ErrMin= 4.97D-09
 ErrMax= 4.97D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-14 BMatP= 1.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.770D-05 0.583D-05-0.577D-04-0.506D-04 0.527D-04
 Coeff-Com:  0.369D-03-0.744D-03-0.324D-03 0.328D-02 0.828D-02-0.209D-02
 Coeff-Com: -0.391D-01-0.119D-01 0.108D+00-0.114D-01-0.121D+00-0.732D-01
 Coeff-Com:  0.203D+00 0.937D+00
 Coeff:     -0.142D-05-0.770D-05 0.583D-05-0.577D-04-0.506D-04 0.527D-04
 Coeff:      0.369D-03-0.744D-03-0.324D-03 0.328D-02 0.828D-02-0.209D-02
 Coeff:     -0.391D-01-0.119D-01 0.108D+00-0.114D-01-0.121D+00-0.732D-01
 Coeff:      0.203D+00 0.937D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.68D-09 MaxDP=1.33D-06 DE=-7.91D-11 OVMax= 1.90D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.31D-09    CP:  1.00D+00  1.18D+00  3.81D-01  1.04D+00  3.00D+00
                    CP:  2.81D+00  2.35D+00  1.46D+00  1.43D+00  1.44D+00
                    CP:  1.25D+00
 E= -2747.56308541100     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 4.17D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.56308541107     IErMin=20 ErrMin= 4.17D-09
 ErrMax= 4.17D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-14 BMatP= 3.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.62D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.79D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.81D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.507D-04-0.345D-05 0.291D-03 0.625D-04-0.772D-03-0.136D-02
 Coeff-Com:  0.262D-02 0.592D-02-0.384D-03-0.145D-01-0.193D-02 0.191D-01
 Coeff-Com:  0.234D-01-0.855D-01-0.141D+00 0.890D-01 0.111D+01
 Coeff:     -0.507D-04-0.345D-05 0.291D-03 0.625D-04-0.772D-03-0.136D-02
 Coeff:      0.262D-02 0.592D-02-0.384D-03-0.145D-01-0.193D-02 0.191D-01
 Coeff:      0.234D-01-0.855D-01-0.141D+00 0.890D-01 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.90D-09 MaxDP=2.87D-07 DE= 4.91D-11 OVMax= 1.34D-07

 Error on total polarization charges =  0.01504
 SCF Done:  E(UBHandHLYP) =  -2747.56308541     A.U. after   32 cycles
            NFock= 32  Conv=0.29D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739252821368D+03 PE=-9.653933547145D+03 EE= 2.593880828820D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 31 19:54:14 2021, MaxMem=  4294967296 cpu:      4530.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12713246D+03


 **** Warning!!: The largest beta MO coefficient is  0.12697445D+03

 Leave Link  801 at Sat Jul 31 19:54:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 19:54:14 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 19:54:14 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 19:58:37 2021, MaxMem=  4294967296 cpu:      4185.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.27D+00 6.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-03 7.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.19D-05 6.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-07 6.38D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-09 4.71D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-11 5.51D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-13 4.12D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.59D-15 6.75D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.78D-16 1.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 20:16:19 2021, MaxMem=  4294967296 cpu:     16898.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Sat Jul 31 20:16:30 2021, MaxMem=  4294967296 cpu:       176.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 20:16:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 20:20:04 2021, MaxMem=  4294967296 cpu:      3400.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.37229399D-02 7.00180269D+00 1.92619514D-01
 Polarizability= 1.71481470D+02-3.32934756D-01 1.57570305D+02
                 3.82630381D-01-5.06119789D-01 1.41850899D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001358256    0.000186301    0.001173167
      2        6          -0.001513892    0.002632457   -0.002392530
      3        1           0.000182275    0.000060903    0.000378188
      4        1          -0.000156189    0.000747706   -0.000022717
      5        1          -0.000893618   -0.000737427   -0.000388197
      6        6           0.001705261    0.003097713    0.001113512
      7        7           0.003829998    0.000946668    0.003685228
      8        1           0.000286978   -0.001435091    0.000348030
      9        1          -0.001789298   -0.001623227    0.001779312
     10        1           0.001311909    0.002612454   -0.000492145
     11        8          -0.002976126   -0.000483488   -0.000457503
     12        1          -0.000304033   -0.000253508    0.000364823
     13        8           0.000240611   -0.005904761    0.009348256
     14        1           0.000739546    0.000881184    0.003442589
     15        8           0.023393167   -0.008579294   -0.005834617
     16        1           0.000805763    0.001089443   -0.000645357
     17        6          -0.001186529    0.013132355   -0.001257207
     18        6          -0.016408752   -0.006094902   -0.001508206
     19        6           0.002435026   -0.006775692    0.000665755
     20        8           0.007807494    0.000960040   -0.000228905
     21        1          -0.001014303    0.000612854   -0.000352099
     22        1           0.002535845   -0.001024602    0.000120397
     23        7           0.009497353    0.011593352    0.014888960
     24        1           0.000239742    0.000376915   -0.000172032
     25       29          -0.010729697   -0.000540139    0.005231337
     26       17          -0.002831082    0.014964820   -0.006100935
     27        1          -0.007087160   -0.004193594   -0.016032043
     28        1          -0.009478543   -0.016249437   -0.006655063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023393167 RMS     0.006049867
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 20:20:04 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.041978130 RMS     0.007836102
 Search for a local minimum.
 Step number   7 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78361D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.34D-02 DEPred=-3.97D-02 R= 5.89D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D+00 DXNew= 8.4853D-01 3.1440D+00
 Trust test= 5.89D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00744  -0.00104   0.00235   0.00276   0.00442
     Eigenvalues ---    0.00511   0.00542   0.00931   0.01403   0.01521
     Eigenvalues ---    0.01622   0.02973   0.03464   0.03614   0.03802
     Eigenvalues ---    0.04372   0.04572   0.04728   0.04812   0.04834
     Eigenvalues ---    0.04898   0.05114   0.05202   0.05659   0.05773
     Eigenvalues ---    0.06075   0.06232   0.06469   0.07044   0.07873
     Eigenvalues ---    0.09097   0.11601   0.11936   0.13180   0.13312
     Eigenvalues ---    0.14402   0.14549   0.15359   0.15661   0.15782
     Eigenvalues ---    0.16932   0.17289   0.17781   0.18595   0.19179
     Eigenvalues ---    0.20669   0.20799   0.21516   0.23453   0.24600
     Eigenvalues ---    0.26843   0.27702   0.30060   0.31054   0.33177
     Eigenvalues ---    0.34586   0.35308   0.35732   0.36206   0.36253
     Eigenvalues ---    0.36375   0.36574   0.36797   0.37067   0.37658
     Eigenvalues ---    0.42101   0.43372   0.45109   0.48142   0.48280
     Eigenvalues ---    0.51612   0.54581   0.56283   0.56666   0.65307
     Eigenvalues ---    0.84893   0.88650   2.18949
 Eigenvalue     1 is  -7.44D-03 should be greater than     0.000000 Eigenvector:
                          A44       D36       D35       R27       A23
   1                    0.75362  -0.41389   0.33889  -0.12776   0.11766
                          A43       R12       D19       D16       D21
   1                   -0.11157  -0.09045   0.09027   0.08275   0.08217
 Eigenvalue     2 is  -1.04D-03 should be greater than     0.000000 Eigenvector:
                          D16       D22       D17       D23       D18
   1                    0.27661   0.26822   0.26688   0.25849   0.25649
                          D24       D19       D20       D21       D15
   1                    0.24810   0.24373   0.23399   0.22361  -0.20711
 RFO step:  Lambda=-3.02142483D-02 EMin=-7.43659556D-03
 Quintic linear search produced a step of -0.19142.
 Maximum step size (   0.849) exceeded in Quadratic search.
    -- Step size scaled by   0.947
 Iteration  1 RMS(Cart)=  0.32638024 RMS(Int)=  0.06389249
 Iteration  2 RMS(Cart)=  0.18053047 RMS(Int)=  0.03302846
 Iteration  3 RMS(Cart)=  0.07938890 RMS(Int)=  0.01308370
 Iteration  4 RMS(Cart)=  0.02548085 RMS(Int)=  0.00903558
 Iteration  5 RMS(Cart)=  0.00322370 RMS(Int)=  0.00901566
 Iteration  6 RMS(Cart)=  0.00011526 RMS(Int)=  0.00901562
 Iteration  7 RMS(Cart)=  0.00001289 RMS(Int)=  0.00901562
 Iteration  8 RMS(Cart)=  0.00000054 RMS(Int)=  0.00901562
 ITry= 1 IFail=0 DXMaxC= 1.55D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88065   0.00056   0.00118   0.00779   0.00896   2.88961
    R2        2.04851   0.00008   0.00000  -0.00082  -0.00083   2.04769
    R3        2.05212  -0.00005   0.00037   0.00106   0.00143   2.05355
    R4        2.04757   0.00074   0.00021   0.00221   0.00242   2.04998
    R5        2.86911   0.00203  -0.00109   0.01070   0.00961   2.87873
    R6        2.76316   0.00807   0.00043   0.00227   0.00271   2.76587
    R7        2.05745  -0.00017  -0.00049  -0.00479  -0.00528   2.05217
    R8        2.45634   0.00231   0.00253   0.01006   0.01259   2.46893
    R9        2.31388  -0.00589  -0.00315  -0.00711  -0.01026   2.30362
   R10        1.90569   0.00009   0.00007   0.00001   0.00008   1.90577
   R11        1.90568   0.00027  -0.00002  -0.00009  -0.00010   1.90558
   R12        4.11691  -0.00405   0.00374  -0.01251  -0.00877   4.10814
   R13        1.81421   0.00042  -0.00021   0.00030   0.00009   1.81430
   R14        2.05693   0.00019  -0.00053   0.00019  -0.00034   2.05659
   R15        2.31985  -0.01156  -0.00090  -0.00417  -0.00507   2.31478
   R16        3.53344   0.02154   0.01627   0.14614   0.16242   3.69585
   R17        2.05454  -0.00006  -0.00014  -0.00332  -0.00346   2.05108
   R18        2.86544  -0.00681   0.00515   0.00071   0.00586   2.87130
   R19        2.87385   0.00103  -0.00265  -0.00601  -0.00866   2.86519
   R20        2.79095  -0.00390   0.01399  -0.00434   0.00965   2.80061
   R21        2.44333   0.00699  -0.00002   0.00291   0.00289   2.44622
   R22        2.05018  -0.00039   0.00033  -0.00108  -0.00074   2.04943
   R23        2.05028   0.00044  -0.00071   0.00258   0.00187   2.05215
   R24        1.81089   0.00249   0.00053   0.00327   0.00380   1.81469
   R25        1.93439  -0.00603   0.00749  -0.02259  -0.01510   1.91929
   R26        1.92830  -0.00579   0.00960  -0.02365  -0.01405   1.91425
   R27        4.25405   0.01593  -0.04228   0.27904   0.23676   4.49081
    A1        1.94746   0.00032   0.00160   0.00044   0.00204   1.94950
    A2        1.94604  -0.00091  -0.00120  -0.00735  -0.00855   1.93749
    A3        1.89754   0.00003   0.00089   0.00063   0.00153   1.89906
    A4        1.89732   0.00005  -0.00058   0.00127   0.00068   1.89800
    A5        1.88096  -0.00024  -0.00034  -0.00004  -0.00038   1.88059
    A6        1.89266   0.00077  -0.00040   0.00545   0.00505   1.89771
    A7        1.95937  -0.01234  -0.00779  -0.04204  -0.04959   1.90978
    A8        1.96245  -0.00297   0.00428  -0.01211  -0.00773   1.95472
    A9        1.90638   0.00341  -0.00038   0.00050   0.00046   1.90684
   A10        1.86862   0.01563  -0.00148   0.02626   0.02407   1.89269
   A11        1.84364   0.00111   0.00980   0.03577   0.04546   1.88910
   A12        1.91942  -0.00457  -0.00408  -0.00509  -0.00987   1.90956
   A13        2.08910  -0.00471   0.00182  -0.00068   0.00083   2.08993
   A14        2.13998   0.00578  -0.00711   0.00578  -0.00165   2.13833
   A15        2.05407  -0.00105   0.00513  -0.00480   0.00003   2.05410
   A16        1.95947  -0.01102  -0.00630  -0.01563  -0.02222   1.93725
   A17        1.92829   0.00008   0.00105   0.00367   0.00445   1.93274
   A18        1.90405   0.01929   0.01806  -0.00742   0.01051   1.91456
   A19        1.85216   0.00332  -0.00007   0.00461   0.00498   1.85714
   A20        1.91190  -0.00017  -0.00242   0.04165   0.03946   1.95136
   A21        1.90702  -0.01240  -0.01152  -0.02677  -0.03795   1.86908
   A22        1.98602   0.00053  -0.00035   0.01752   0.01717   2.00319
   A23        2.15010  -0.04198  -0.03779  -0.22107  -0.25887   1.89123
   A24        1.80180   0.00337   0.00659   0.00914   0.01512   1.81692
   A25        1.94312  -0.00490  -0.00159  -0.00849  -0.01019   1.93293
   A26        1.90184  -0.00454   0.00366  -0.03355  -0.02993   1.87191
   A27        1.99086   0.00438   0.00055   0.03157   0.03224   2.02310
   A28        1.85133  -0.01468  -0.01110  -0.02328  -0.03482   1.81650
   A29        1.96511   0.01465   0.00197   0.02051   0.02282   1.98793
   A30        2.10913  -0.03032  -0.01360  -0.02868  -0.04258   2.06656
   A31        2.03701   0.02301   0.00528   0.04158   0.04663   2.08364
   A32        2.13127   0.00761   0.00869  -0.00884  -0.00042   2.13085
   A33        1.94798   0.00171  -0.00829   0.00029  -0.00802   1.93997
   A34        1.84880   0.00048   0.00292   0.01013   0.01301   1.86181
   A35        1.90966  -0.00093   0.00022  -0.00451  -0.00428   1.90537
   A36        1.90974  -0.00130   0.00368  -0.00654  -0.00286   1.90688
   A37        1.94410  -0.00015   0.00206  -0.00003   0.00206   1.94617
   A38        1.90064   0.00018  -0.00046   0.00114   0.00073   1.90137
   A39        1.97891   0.00200  -0.00146   0.01227   0.01081   1.98972
   A40        1.88129   0.00109   0.01749   0.01350   0.02973   1.91103
   A41        1.91448  -0.00490   0.00084   0.01755   0.01718   1.93165
   A42        1.66091   0.01335  -0.02643   0.14092   0.11174   1.77265
   A43        1.58005   0.00854  -0.01524   0.18988   0.15585   1.73590
   A44        2.05810   0.00705  -0.02850  -0.70307  -0.73027   1.32783
   A45        1.57534   0.00607   0.04624   0.01028   0.13504   1.71038
    D1        1.07966  -0.00465   0.00414   0.00531   0.00932   1.08899
    D2       -3.09506   0.00459  -0.00039   0.00026   0.00015  -3.09491
    D3       -0.95920  -0.00081  -0.00300  -0.01405  -0.01718  -0.97639
    D4       -1.04565  -0.00431   0.00460   0.00859   0.01306  -1.03260
    D5        1.06281   0.00494   0.00008   0.00353   0.00388   1.06669
    D6       -3.08452  -0.00047  -0.00253  -0.01078  -0.01345  -3.09797
    D7       -3.13138  -0.00472   0.00527   0.00594   0.01107  -3.12031
    D8       -1.02292   0.00452   0.00074   0.00088   0.00190  -1.02102
    D9        1.11294  -0.00089  -0.00187  -0.01343  -0.01543   1.09750
   D10       -1.08315  -0.00135  -0.00186  -0.12512  -0.12683  -1.20998
   D11        2.06697  -0.00482  -0.01223  -0.16782  -0.17998   1.88699
   D12        3.03831  -0.00058  -0.00133  -0.10116  -0.10191   2.93641
   D13       -0.09475  -0.00406  -0.01170  -0.14386  -0.15506  -0.24981
   D14        0.99295  -0.00326  -0.00073  -0.12520  -0.12654   0.86641
   D15       -2.14012  -0.00674  -0.01110  -0.16790  -0.17969  -2.31980
   D16        0.27287   0.00172  -0.02146   0.05953   0.03816   0.31103
   D17        2.33666  -0.00115  -0.02485   0.05770   0.03310   2.36976
   D18       -1.84981  -0.00419  -0.02673   0.02227  -0.00432  -1.85413
   D19        2.43270  -0.00477  -0.02958   0.01720  -0.01246   2.42024
   D20       -1.78670  -0.00764  -0.03297   0.01537  -0.01751  -1.80421
   D21        0.31002  -0.01068  -0.03485  -0.02006  -0.05493   0.25509
   D22       -1.85560   0.00265  -0.02093   0.07083   0.04967  -1.80593
   D23        0.20819  -0.00022  -0.02432   0.06900   0.04461   0.25280
   D24        2.30490  -0.00326  -0.02620   0.03356   0.00719   2.31210
   D25       -0.05771  -0.00151  -0.00666  -0.03540  -0.04194  -0.09965
   D26        3.07577   0.00183   0.00352   0.00527   0.00867   3.08444
   D27        2.80995  -0.01086  -0.04233  -0.13916  -0.15591   2.65404
   D28       -1.89239   0.00063   0.00097  -0.03713  -0.06175  -1.95413
   D29        0.65868  -0.00962  -0.04493  -0.14184  -0.16153   0.49714
   D30        2.23953   0.00188  -0.00162  -0.03981  -0.06737   2.17215
   D31       -1.36347  -0.00652  -0.03753  -0.15561  -0.16719  -1.53066
   D32        0.21738   0.00498   0.00578  -0.05359  -0.07303   0.14435
   D33        0.02808   0.00734  -0.07977   0.11712   0.03712   0.06520
   D34        3.05685   0.01092  -0.07531   0.15630   0.08123   3.13808
   D35       -2.04619   0.00577   0.00048  -0.25468  -0.24481  -2.29100
   D36        2.17882  -0.00144   0.03031   0.44642   0.46734   2.64616
   D37        1.58042   0.00362   0.02607   0.05045   0.07599   1.65641
   D38       -1.44216  -0.00098   0.02165   0.00593   0.02765  -1.41451
   D39       -2.59173   0.00224   0.02889   0.06324   0.09222  -2.49951
   D40        0.66888  -0.00236   0.02447   0.01872   0.04387   0.71275
   D41       -0.41860   0.01296   0.02380   0.09294   0.11629  -0.30231
   D42        2.84201   0.00836   0.01938   0.04842   0.06794   2.90995
   D43        0.88931   0.00123   0.00922   0.02653   0.03568   0.92499
   D44       -1.15124   0.00043   0.00839   0.01797   0.02625  -1.12499
   D45        3.02954   0.00116   0.00511   0.02088   0.02591   3.05545
   D46       -1.14114  -0.00256   0.00152  -0.00001   0.00178  -1.13936
   D47        3.10150  -0.00336   0.00069  -0.00857  -0.00765   3.09385
   D48        0.99909  -0.00263  -0.00260  -0.00566  -0.00799   0.99110
   D49        3.03107   0.00237   0.01428  -0.00865   0.00547   3.03654
   D50        0.99053   0.00157   0.01345  -0.01721  -0.00396   0.98656
   D51       -1.11188   0.00229   0.01016  -0.01430  -0.00430  -1.11618
   D52        2.77774   0.00831  -0.00920   0.01742   0.00862   2.78636
   D53        0.99004  -0.00536   0.01338  -0.15594  -0.14371   0.84633
   D54       -1.57603   0.00321  -0.00550   0.00218  -0.00211  -1.57815
   D55        2.91944  -0.01046   0.01707  -0.17118  -0.15444   2.76501
   D56        0.61298   0.00775  -0.01129   0.03872   0.02813   0.64111
   D57       -1.17473  -0.00592   0.01128  -0.13465  -0.12420  -1.29892
   D58        3.11975  -0.00034   0.01074  -0.00891   0.00115   3.12090
   D59       -0.13621   0.00067   0.01401   0.02949   0.04418  -0.09204
         Item               Value     Threshold  Converged?
 Maximum Force            0.041978     0.000450     NO 
 RMS     Force            0.007836     0.000300     NO 
 Maximum Displacement     1.550194     0.001800     NO 
 RMS     Displacement     0.498476     0.001200     NO 
 Predicted change in Energy=-2.858468D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 20:20:04 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.497196   -1.526812    0.510771
      2          6           0       -2.670856   -0.155036   -0.142127
      3          1           0       -3.189450   -1.670156    1.331992
      4          1           0       -1.483933   -1.656412    0.881447
      5          1           0       -2.698299   -2.294263   -0.229079
      6          6           0       -2.362019    0.933953    0.877353
      7          7           0       -1.782274    0.021424   -1.291696
      8          1           0       -3.702116   -0.038616   -0.461911
      9          1           0       -1.436238   -0.866888   -1.620650
     10          1           0       -2.277339    0.438280   -2.064993
     11          8           0       -3.172887    1.129206    1.882993
     12          1           0       -3.977708    0.606312    1.858255
     13          8           0       -1.352387    1.614937    0.823258
     14          1           0        2.036912   -0.205194    0.580988
     15          8           0        1.217531    0.710247   -1.981065
     16          1           0        4.309984    0.745841    0.674480
     17          6           0        2.212732    0.782859    0.159994
     18          6           0        2.248333    0.545045   -1.340284
     19          6           0        3.455558    1.409532    0.761243
     20          8           0        3.305986    0.102844   -1.941541
     21          1           0        3.295976    1.574411    1.821205
     22          1           0        4.073693    0.019409   -1.370733
     23          7           0        0.978632    1.576108    0.370060
     24          1           0        3.691543    2.358297    0.288539
     25         29           0       -0.163612    1.373949   -0.765770
     26         17           0       -1.439526    2.599072   -2.352770
     27          1           0        1.197462    2.565999    0.308747
     28          1           0        0.661626    1.497211    1.328914
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529118   0.000000
     3  H    1.083589   2.176592   0.000000
     4  H    1.086692   2.170396   1.764077   0.000000
     5  H    1.084805   2.141169   1.751480   1.764882   0.000000
     6  C    2.491589   1.523357   2.769968   2.735149   3.429090
     7  N    2.481338   1.463635   3.424227   2.761646   2.707520
     8  H    2.147713   1.085961   2.478475   3.056503   2.479881
     9  H    2.470646   2.053545   3.526625   2.624140   2.359379
    10  H    3.247227   2.050437   4.100848   3.701180   3.318822
    11  O    3.064961   2.449984   2.853123   3.408127   4.050460
    12  H    2.925380   2.507796   2.465890   3.506136   3.795680
    13  O    3.358396   2.408970   3.798085   3.274510   4.266233
    14  H    4.723318   4.763244   5.479505   3.820033   5.238572
    15  O    5.001288   4.387478   6.005343   4.592707   5.237391
    16  H    7.178402   7.085941   7.906382   6.275598   7.692508
    17  C    5.257476   4.982004   6.047680   4.487301   5.808467
    18  C    5.499004   5.111176   6.451175   4.869529   5.810819
    19  C    6.642298   6.387245   7.346180   5.814897   7.250434
    20  O    6.507422   6.247163   7.486671   5.831601   6.688056
    21  H    6.700422   6.515270   7.268238   5.845416   7.423047
    22  H    7.007670   6.857758   7.931746   6.226387   7.246815
    23  N    4.661469   4.071604   5.369958   4.095720   5.372017
    24  H    7.310537   6.854374   8.041473   6.576852   7.921132
    25  Cu   3.935682   3.002166   4.777330   3.693191   4.490931
    26  Cl   5.132393   3.740084   5.904745   5.345211   5.480813
    27  H    5.517464   4.750916   6.183610   5.034542   6.252068
    28  H    4.448846   3.999915   4.986282   3.840441   5.300162
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423549   0.000000
     8  H    2.129642   2.092354   0.000000
     9  H    3.215606   1.008489   2.676363   0.000000
    10  H    2.985006   1.008388   2.197110   1.615040   0.000000
    11  O    1.306500   3.638631   2.672539   4.390428   4.106821
    12  H    1.918324   3.883841   2.423850   4.553259   4.279178
    13  O    1.219026   2.682744   3.147558   3.484132   3.253006
    14  H    4.553689   4.259634   5.835394   4.165071   5.101767
    15  O    4.586260   3.154130   5.203033   3.108013   3.506440
    16  H    6.677737   6.442533   8.130222   6.394340   7.140877
    17  C    4.633118   4.318247   6.003917   4.382618   5.022951
    18  C    5.130742   4.064767   6.043182   3.955784   4.584572
    19  C    5.838138   5.794504   7.404426   5.897895   6.465063
    20  O    6.384606   5.130236   7.163995   4.850984   5.594754
    21  H    5.771824   6.155529   7.535765   6.340359   6.888770
    22  H    6.878130   5.856500   7.828955   5.586351   6.402582
    23  N    3.439427   3.577859   5.020848   3.970234   4.222023
    24  H    6.246685   6.157986   7.808621   6.351453   6.697247
    25  Cu   2.779649   2.173934   3.822131   2.715097   2.651659
    26  Cl   3.749308   2.808491   3.956269   3.542442   2.335331
    27  H    3.956867   4.232624   5.602124   4.737475   4.715514
    28  H    3.108633   3.875331   4.960652   4.323185   4.612749
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960087   0.000000
    13  O    2.161757   2.996807   0.000000
    14  H    5.533339   6.202064   3.854727   0.000000
    15  O    5.863637   6.460781   3.909882   2.841397   0.000000
    16  H    7.589521   8.372970   5.730612   2.465779   4.076329
    17  C    5.665119   6.421589   3.720531   1.088300   2.362167
    18  C    6.334065   6.999856   4.334832   2.073365   1.224926
    19  C    6.728535   7.556589   4.812730   2.156940   3.608049
    20  O    7.593173   8.230682   5.624143   2.840527   2.175349
    21  H    6.484459   7.337919   4.754452   2.508062   4.418594
    22  H    8.020679   8.694589   6.066437   2.829866   3.001237
    23  N    4.441148   5.265029   2.374984   2.082663   2.516859
    24  H    7.153555   8.021899   5.126377   3.065097   3.740041
    25  Cu   4.016414   4.692771   1.999068   3.024856   1.955760
    26  Cl   4.806946   5.305298   3.326149   5.343825   3.281124
    27  H    4.862363   5.746627   2.769652   2.908316   2.947450
    28  H    3.891776   4.753664   2.079855   2.312788   3.447363
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.159753   0.000000
    18  C    2.889637   1.519427   0.000000
    19  C    1.085384   1.516191   2.573159   0.000000
    20  O    2.874896   2.464564   1.294482   3.005803   0.000000
    21  H    1.740609   2.135320   3.485995   1.084514   4.040281
    22  H    2.183216   2.527678   1.899779   2.619133   0.960290
    23  N    3.446726   1.482017   2.366539   2.513152   3.595912
    24  H    1.769586   2.164581   2.832631   1.085953   3.195149
    25  Cu   4.741508   2.617907   2.614312   3.928285   3.877661
    26  Cl   6.756891   4.790783   4.341020   5.922324   5.377746
    27  H    3.624160   2.057302   2.812097   2.577046   3.946746
    28  H    3.781978   2.069445   3.247904   2.852366   4.430889
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.634741   0.000000
    23  N    2.734210   3.877251   0.000000
    24  H    1.766357   2.893029   2.824598   0.000000
    25  Cu   4.324508   4.489489   1.623484   4.116154   0.000000
    26  Cl   6.395074   6.165601   3.782558   5.776015   2.376437
    27  H    2.770295   4.192670   1.015643   2.502796   2.104303
    28  H    2.681065   4.595019   1.012976   3.317265   2.254754
                   26         27         28
    26  Cl   0.000000
    27  H    3.746795   0.000000
    28  H    4.379925   1.571677   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.77D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.593002    1.436464   -1.910269
      2          6           0        2.540579    0.267424   -0.925992
      3          1           0        3.438953    2.085400   -1.716840
      4          1           0        1.681906    2.026848   -1.862862
      5          1           0        2.701142    1.042856   -2.915347
      6          6           0        2.358302    0.803659    0.488166
      7          7           0        1.436835   -0.647736   -1.220032
      8          1           0        3.480029   -0.275922   -0.964971
      9          1           0        1.097219   -0.513993   -2.160151
     10          1           0        1.742925   -1.606761   -1.161515
     11          8           0        3.332085    1.457036    1.064175
     12          1           0        4.151780    1.480063    0.564839
     13          8           0        1.311835    0.688730    1.102758
     14          1           0       -1.923989    1.896950   -0.608548
     15          8           0       -1.680479   -0.925480   -0.827930
     16          1           0       -4.197532    2.064051    0.331212
     17          6           0       -2.246744    1.160514    0.124861
     18          6           0       -2.554154   -0.076082   -0.702778
     19          6           0       -3.391251    1.700173    0.960150
     20          8           0       -3.674122   -0.218806   -1.336011
     21          1           0       -3.042275    2.547579    1.540055
     22          1           0       -4.309547    0.481438   -1.168529
     23          7           0       -1.054210    0.776975    0.916780
     24          1           0       -3.780097    0.945661    1.637500
     25         29           0       -0.141086   -0.389726    0.252919
     26         17           0        0.715471   -2.559470    0.706761
     27          1           0       -1.349832    0.369705    1.798976
     28          1           0       -0.553511    1.599739    1.230595
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7621574      0.3628195      0.3198882
 Leave Link  202 at Sat Jul 31 20:20:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1617.0756503656 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2132
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     151
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    289.187 Ang**2
 GePol: Cavity volume                                =    298.301 Ang**3
 Leave Link  301 at Sat Jul 31 20:20:04 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.17D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.82D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 20:20:05 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 20:20:05 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.964173    0.262557   -0.010040   -0.036508 Ang=  30.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.00254207981    
 Leave Link  401 at Sat Jul 31 20:20:09 2021, MaxMem=  4294967296 cpu:        55.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13636272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2129.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1517    492.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2129.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.23D-09 for   1925    966.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    140.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1893    301.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    240.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.79D-16 for    787    758.
 E= -2746.85067478614    
 DIIS: error= 7.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.85067478614     IErMin= 1 ErrMin= 7.06D-02
 ErrMax= 7.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D+00 BMatP= 7.00D+00
 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.20D-01 MaxDP=1.62D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.33D-02    CP:  2.32D+00
 E= -2744.80144610739     Delta-E=        2.049228678750 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.84D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.85067478614     IErMin= 2 ErrMin= 5.84D-02
 ErrMax= 5.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D+01 BMatP= 7.00D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D+00 0.244D+00
 Coeff:      0.756D+00 0.244D+00
 Gap=     0.005 Goal=   None    Shift=    0.000
 Gap=     0.724 Goal=   None    Shift=    0.000
 RMSDP=1.79D-01 MaxDP=2.50D+01 DE= 2.05D+00 OVMax= 4.78D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.00D-02    CP:  1.57D+00  3.21D-01
 E= -2746.76836593370     Delta-E=       -1.966919826310 Rises=F Damp=F
 DIIS: error= 3.58D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.85067478614     IErMin= 3 ErrMin= 3.58D-02
 ErrMax= 3.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.54D+00 BMatP= 7.00D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D+00 0.296D+00 0.577D+00
 Coeff:      0.128D+00 0.296D+00 0.577D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.145 Goal=   None    Shift=    0.000
 RMSDP=5.39D-02 MaxDP=6.02D+00 DE=-1.97D+00 OVMax= 1.84D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.46D-02    CP:  1.35D+00  3.34D-01  4.07D-02
 E= -2747.47259459477     Delta-E=       -0.704228661073 Rises=F Damp=F
 DIIS: error= 6.36D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47259459477     IErMin= 4 ErrMin= 6.36D-03
 ErrMax= 6.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.89D-02 BMatP= 6.54D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-03 0.341D-01 0.342D-01 0.931D+00
 Coeff:      0.343D-03 0.341D-01 0.342D-01 0.931D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=7.09D-03 MaxDP=9.83D-01 DE=-7.04D-01 OVMax= 6.75D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.62D-03    CP:  1.42D+00  3.65D-01  1.71D-03  9.95D-01
 E= -2747.49127459938     Delta-E=       -0.018680004613 Rises=F Damp=F
 DIIS: error= 2.21D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49127459938     IErMin= 5 ErrMin= 2.21D-03
 ErrMax= 2.21D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-02 BMatP= 6.89D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-02-0.120D-02 0.288D-02 0.428D+00 0.572D+00
 Coeff:     -0.128D-02-0.120D-02 0.288D-02 0.428D+00 0.572D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.70D-03 MaxDP=2.91D-01 DE=-1.87D-02 OVMax= 2.20D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-03    CP:  1.42D+00  3.60D-01 -8.34D-03  1.05D+00  9.30D-01
 E= -2747.50046793672     Delta-E=       -0.009193337336 Rises=F Damp=F
 DIIS: error= 1.28D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50046793672     IErMin= 6 ErrMin= 1.28D-03
 ErrMax= 1.28D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.50D-03 BMatP= 4.52D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-02-0.612D-02 0.148D-01 0.284D-01 0.180D+00 0.784D+00
 Coeff:     -0.118D-02-0.612D-02 0.148D-01 0.284D-01 0.180D+00 0.784D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=2.42D-01 DE=-9.19D-03 OVMax= 1.55D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.89D-04    CP:  1.41D+00  3.54D-01  1.70D-02  1.04D+00  9.18D-01
                    CP:  1.35D+00
 E= -2747.50284245604     Delta-E=       -0.002374519319 Rises=F Damp=F
 DIIS: error= 8.03D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50284245604     IErMin= 7 ErrMin= 8.03D-04
 ErrMax= 8.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-03 BMatP= 8.50D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-04-0.231D-02 0.136D-01-0.108D+00-0.106D+00 0.231D+00
 Coeff-Com:  0.972D+00
 Coeff:      0.378D-04-0.231D-02 0.136D-01-0.108D+00-0.106D+00 0.231D+00
 Coeff:      0.972D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-03 MaxDP=1.66D-01 DE=-2.37D-03 OVMax= 1.43D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.86D-04    CP:  1.41D+00  3.50D-01  4.16D-02  1.03D+00  9.02D-01
                    CP:  1.61D+00  1.62D+00
 E= -2747.50403316310     Delta-E=       -0.001190707064 Rises=F Damp=F
 DIIS: error= 6.36D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50403316310     IErMin= 8 ErrMin= 6.36D-04
 ErrMax= 6.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-04 BMatP= 2.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03 0.326D-03-0.518D-03-0.152D-01-0.467D-01-0.124D+00
 Coeff-Com:  0.253D+00 0.933D+00
 Coeff:      0.140D-03 0.326D-03-0.518D-03-0.152D-01-0.467D-01-0.124D+00
 Coeff:      0.253D+00 0.933D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=7.27D-02 DE=-1.19D-03 OVMax= 1.22D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  1.41D+00  3.49D-01  4.17D-02  1.04D+00  8.91D-01
                    CP:  1.67D+00  1.80D+00  1.19D+00
 E= -2747.50452628211     Delta-E=       -0.000493119011 Rises=F Damp=F
 DIIS: error= 5.54D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50452628211     IErMin= 9 ErrMin= 5.54D-04
 ErrMax= 5.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-04 BMatP= 3.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-04 0.665D-03-0.270D-02 0.171D-01 0.148D-01-0.438D-01
 Coeff-Com: -0.155D+00 0.712D-01 0.110D+01
 Coeff:     -0.297D-04 0.665D-03-0.270D-02 0.171D-01 0.148D-01-0.438D-01
 Coeff:     -0.155D+00 0.712D-01 0.110D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=2.92D-02 DE=-4.93D-04 OVMax= 1.25D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.80D-05    CP:  1.41D+00  3.50D-01  4.18D-02  1.04D+00  8.76D-01
                    CP:  1.70D+00  1.87D+00  1.36D+00  1.81D+00
 E= -2747.50487993335     Delta-E=       -0.000353651237 Rises=F Damp=F
 DIIS: error= 4.32D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50487993335     IErMin=10 ErrMin= 4.32D-04
 ErrMax= 4.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-04 BMatP= 1.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03-0.719D-04-0.534D-04 0.642D-02 0.391D-01 0.123D+00
 Coeff-Com: -0.223D+00-0.937D+00 0.530D-01 0.194D+01
 Coeff:     -0.149D-03-0.719D-04-0.534D-04 0.642D-02 0.391D-01 0.123D+00
 Coeff:     -0.223D+00-0.937D+00 0.530D-01 0.194D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.63D-04 MaxDP=6.87D-02 DE=-3.54D-04 OVMax= 2.70D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  1.40D+00  3.52D-01  4.17D-02  1.05D+00  8.43D-01
                    CP:  1.73D+00  2.01D+00  1.76D+00  3.00D+00  2.83D+00
 E= -2747.50538245059     Delta-E=       -0.000502517241 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50538245059     IErMin=11 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-05 BMatP= 1.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-04-0.283D-03 0.706D-03-0.477D-02 0.378D-02 0.356D-01
 Coeff-Com:  0.613D-01-0.190D+00-0.548D+00 0.367D+00 0.127D+01
 Coeff:     -0.933D-04-0.283D-03 0.706D-03-0.477D-02 0.378D-02 0.356D-01
 Coeff:      0.613D-01-0.190D+00-0.548D+00 0.367D+00 0.127D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=4.66D-02 DE=-5.03D-04 OVMax= 1.57D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.55D-04    CP:  1.40D+00  3.53D-01  4.05D-02  1.05D+00  8.28D-01
                    CP:  1.72D+00  2.03D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2747.50552204039     Delta-E=       -0.000139589795 Rises=F Damp=F
 DIIS: error= 7.86D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50552204039     IErMin=12 ErrMin= 7.86D-05
 ErrMax= 7.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-05 BMatP= 4.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04-0.991D-04 0.319D-03-0.292D-02-0.846D-02-0.210D-01
 Coeff-Com:  0.109D+00 0.199D+00-0.330D+00-0.429D+00 0.677D+00 0.806D+00
 Coeff:     -0.211D-04-0.991D-04 0.319D-03-0.292D-02-0.846D-02-0.210D-01
 Coeff:      0.109D+00 0.199D+00-0.330D+00-0.429D+00 0.677D+00 0.806D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=1.70D-02 DE=-1.40D-04 OVMax= 6.39D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  1.40D+00  3.54D-01  3.98D-02  1.06D+00  8.21D-01
                    CP:  1.73D+00  2.02D+00  1.91D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.38D+00
 E= -2747.50554495244     Delta-E=       -0.000022912054 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.50554495244     IErMin=13 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-06 BMatP= 1.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-06 0.229D-04-0.148D-03 0.771D-03-0.314D-02-0.154D-01
 Coeff-Com:  0.257D-01 0.115D+00-0.892D-02-0.231D+00-0.430D-01 0.288D+00
 Coeff-Com:  0.872D+00
 Coeff:      0.117D-06 0.229D-04-0.148D-03 0.771D-03-0.314D-02-0.154D-01
 Coeff:      0.257D-01 0.115D+00-0.892D-02-0.231D+00-0.430D-01 0.288D+00
 Coeff:      0.872D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=4.79D-03 DE=-2.29D-05 OVMax= 1.88D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  1.40D+00  3.54D-01  3.98D-02  1.06D+00  8.20D-01
                    CP:  1.72D+00  2.03D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.54D+00  1.13D+00
 E= -2747.50554720653     Delta-E=       -0.000002254094 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50554720653     IErMin=14 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-07 BMatP= 2.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-05 0.147D-04-0.113D-03 0.393D-03 0.713D-03 0.166D-02
 Coeff-Com: -0.101D-01-0.107D-01 0.326D-01 0.262D-01-0.974D-01-0.527D-01
 Coeff-Com:  0.233D+00 0.877D+00
 Coeff:     -0.131D-05 0.147D-04-0.113D-03 0.393D-03 0.713D-03 0.166D-02
 Coeff:     -0.101D-01-0.107D-01 0.326D-01 0.262D-01-0.974D-01-0.527D-01
 Coeff:      0.233D+00 0.877D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.84D-03 DE=-2.25D-06 OVMax= 3.91D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.43D-06    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.56D+00  1.19D+00  1.24D+00
 E= -2747.50554736563     Delta-E=       -0.000000159092 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50554736563     IErMin=15 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-08 BMatP= 3.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-05 0.416D-05-0.154D-04-0.120D-03 0.515D-03 0.257D-02
 Coeff-Com: -0.582D-02-0.191D-01 0.692D-02 0.406D-01-0.172D-01-0.521D-01
 Coeff-Com: -0.537D-01 0.256D+00 0.841D+00
 Coeff:      0.109D-05 0.416D-05-0.154D-04-0.120D-03 0.515D-03 0.257D-02
 Coeff:     -0.582D-02-0.191D-01 0.692D-02 0.406D-01-0.172D-01-0.521D-01
 Coeff:     -0.537D-01 0.256D+00 0.841D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.78D-06 MaxDP=6.91D-04 DE=-1.59D-07 OVMax= 1.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.85D-06    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  1.18D+00  1.36D+00  1.33D+00
 E= -2747.50554738711     Delta-E=       -0.000000021481 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50554738711     IErMin=16 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.69D-09 BMatP= 4.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-06 0.410D-07 0.881D-05-0.747D-04 0.606D-04 0.500D-03
 Coeff-Com: -0.589D-03-0.429D-02-0.783D-03 0.873D-02 0.514D-02-0.969D-02
 Coeff-Com: -0.448D-01-0.331D-01 0.242D+00 0.837D+00
 Coeff:      0.412D-06 0.410D-07 0.881D-05-0.747D-04 0.606D-04 0.500D-03
 Coeff:     -0.589D-03-0.429D-02-0.783D-03 0.873D-02 0.514D-02-0.969D-02
 Coeff:     -0.448D-01-0.331D-01 0.242D+00 0.837D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=4.49D-04 DE=-2.15D-08 OVMax= 3.34D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  1.19D+00  1.39D+00  1.43D+00
                    CP:  1.34D+00
 E= -2747.50554739453     Delta-E=       -0.000000007420 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50554739453     IErMin=17 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-09 BMatP= 8.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-06-0.112D-05 0.636D-05 0.109D-04-0.858D-04-0.372D-03
 Coeff-Com:  0.108D-02 0.281D-02-0.155D-02-0.614D-02 0.492D-02 0.807D-02
 Coeff-Com: -0.215D-02-0.674D-01-0.123D+00 0.242D+00 0.942D+00
 Coeff:     -0.209D-06-0.112D-05 0.636D-05 0.109D-04-0.858D-04-0.372D-03
 Coeff:      0.108D-02 0.281D-02-0.155D-02-0.614D-02 0.492D-02 0.807D-02
 Coeff:     -0.215D-02-0.674D-01-0.123D+00 0.242D+00 0.942D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.15D-04 DE=-7.42D-09 OVMax= 3.34D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.46D-07    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  1.19D+00  1.42D+00  1.47D+00
                    CP:  1.57D+00  1.46D+00
 E= -2747.50554739995     Delta-E=       -0.000000005426 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50554739995     IErMin=18 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-09 BMatP= 3.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-06 0.112D-06-0.496D-05 0.322D-04-0.331D-04-0.217D-03
 Coeff-Com:  0.218D-03 0.200D-02 0.255D-03-0.394D-02-0.265D-02 0.452D-02
 Coeff-Com:  0.231D-01 0.222D-01-0.111D+00-0.440D+00-0.128D+00 0.163D+01
 Coeff:     -0.132D-06 0.112D-06-0.496D-05 0.322D-04-0.331D-04-0.217D-03
 Coeff:      0.218D-03 0.200D-02 0.255D-03-0.394D-02-0.265D-02 0.452D-02
 Coeff:      0.231D-01 0.222D-01-0.111D+00-0.440D+00-0.128D+00 0.163D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.07D-04 DE=-5.43D-09 OVMax= 5.27D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.22D-07    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  1.19D+00  1.44D+00  1.47D+00
                    CP:  1.80D+00  2.30D+00  2.35D+00
 E= -2747.50554740620     Delta-E=       -0.000000006242 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.50554740620     IErMin=19 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-10 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-07 0.446D-06-0.246D-05-0.240D-04 0.396D-04 0.248D-03
 Coeff-Com: -0.659D-03-0.203D-02 0.881D-03 0.434D-02-0.247D-02-0.530D-02
 Coeff-Com: -0.289D-02 0.366D-01 0.916D-01-0.734D-01-0.573D+00-0.235D+00
 Coeff-Com:  0.176D+01
 Coeff:      0.466D-07 0.446D-06-0.246D-05-0.240D-04 0.396D-04 0.248D-03
 Coeff:     -0.659D-03-0.203D-02 0.881D-03 0.434D-02-0.247D-02-0.530D-02
 Coeff:     -0.289D-02 0.366D-01 0.916D-01-0.734D-01-0.573D+00-0.235D+00
 Coeff:      0.176D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=3.44D-04 DE=-6.24D-09 OVMax= 6.05D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.80D-07    CP:  1.40D+00  3.54D-01  3.96D-02  1.06D+00  8.21D-01
                    CP:  1.72D+00  2.03D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  1.20D+00  1.45D+00  1.40D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2747.50554741023     Delta-E=       -0.000000004034 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50554741023     IErMin=20 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-10 BMatP= 8.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-07-0.634D-07 0.238D-05-0.184D-04 0.217D-04 0.147D-03
 Coeff-Com: -0.176D-03-0.133D-02 0.135D-03 0.261D-02 0.654D-03-0.292D-02
 Coeff-Com: -0.116D-01-0.535D-02 0.593D-01 0.184D+00-0.261D-02-0.746D+00
 Coeff-Com:  0.195D+00 0.133D+01
 Coeff:      0.844D-07-0.634D-07 0.238D-05-0.184D-04 0.217D-04 0.147D-03
 Coeff:     -0.176D-03-0.133D-02 0.135D-03 0.261D-02 0.654D-03-0.292D-02
 Coeff:     -0.116D-01-0.535D-02 0.593D-01 0.184D+00-0.261D-02-0.746D+00
 Coeff:      0.195D+00 0.133D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.17D-04 DE=-4.03D-09 OVMax= 3.70D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.50554741155     Delta-E=       -0.000000001318 Rises=F Damp=F
 DIIS: error= 9.64D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50554741155     IErMin=20 ErrMin= 9.64D-08
 ErrMax= 9.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-11 BMatP= 2.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-07 0.127D-05 0.330D-05-0.359D-05-0.275D-04 0.858D-04
 Coeff-Com:  0.174D-03-0.947D-04-0.412D-03 0.599D-03 0.468D-03-0.174D-02
 Coeff-Com: -0.957D-02-0.863D-02 0.578D-01 0.135D+00-0.112D+00-0.362D+00
 Coeff-Com:  0.279D+00 0.102D+01
 Coeff:      0.385D-07 0.127D-05 0.330D-05-0.359D-05-0.275D-04 0.858D-04
 Coeff:      0.174D-03-0.947D-04-0.412D-03 0.599D-03 0.468D-03-0.174D-02
 Coeff:     -0.957D-02-0.863D-02 0.578D-01 0.135D+00-0.112D+00-0.362D+00
 Coeff:      0.279D+00 0.102D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.94D-07 MaxDP=3.46D-05 DE=-1.32D-09 OVMax= 1.21D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.90D-07    CP:  1.00D+00
 E= -2747.50554741164     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 8.55D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50554741164     IErMin=20 ErrMin= 8.55D-08
 ErrMax= 8.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-11 BMatP= 5.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-07 0.367D-05-0.741D-05-0.387D-04 0.707D-04 0.368D-03
 Coeff-Com: -0.115D-03-0.727D-03 0.117D-03 0.790D-03 0.214D-02-0.175D-02
 Coeff-Com: -0.157D-01-0.257D-01 0.365D-01 0.142D+00-0.143D+00-0.239D+00
 Coeff-Com:  0.292D+00 0.952D+00
 Coeff:     -0.300D-07 0.367D-05-0.741D-05-0.387D-04 0.707D-04 0.368D-03
 Coeff:     -0.115D-03-0.727D-03 0.117D-03 0.790D-03 0.214D-02-0.175D-02
 Coeff:     -0.157D-01-0.257D-01 0.365D-01 0.142D+00-0.143D+00-0.239D+00
 Coeff:      0.292D+00 0.952D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.18D-05 DE=-9.73D-11 OVMax= 4.91D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.99D-08    CP:  1.00D+00  1.29D+00
 E= -2747.50554741168     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50554741168     IErMin=20 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.52D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-05-0.201D-05 0.493D-05 0.875D-05 0.524D-05-0.478D-04
 Coeff-Com: -0.706D-05-0.166D-04 0.470D-04 0.539D-03 0.124D-02-0.526D-03
 Coeff-Com: -0.140D-01-0.228D-01 0.416D-01 0.608D-01-0.969D-01-0.201D+00
 Coeff-Com:  0.125D+00 0.111D+01
 Coeff:     -0.226D-05-0.201D-05 0.493D-05 0.875D-05 0.524D-05-0.478D-04
 Coeff:     -0.706D-05-0.166D-04 0.470D-04 0.539D-03 0.124D-02-0.526D-03
 Coeff:     -0.140D-01-0.228D-01 0.416D-01 0.608D-01-0.969D-01-0.201D+00
 Coeff:      0.125D+00 0.111D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.23D-08 MaxDP=1.19D-05 DE=-3.91D-11 OVMax= 2.62D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.38D+00  1.88D+00
 E= -2747.50554741179     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 5.78D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50554741179     IErMin=20 ErrMin= 5.78D-08
 ErrMax= 5.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-12 BMatP= 6.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-05 0.132D-04-0.188D-04-0.138D-03 0.371D-04 0.257D-03
 Coeff-Com: -0.988D-05-0.252D-03-0.930D-03-0.655D-04 0.478D-02 0.124D-01
 Coeff-Com: -0.582D-02-0.581D-01 0.385D-01 0.103D+00-0.875D-01-0.404D+00
 Coeff-Com: -0.528D-01 0.145D+01
 Coeff:      0.401D-05 0.132D-04-0.188D-04-0.138D-03 0.371D-04 0.257D-03
 Coeff:     -0.988D-05-0.252D-03-0.930D-03-0.655D-04 0.478D-02 0.124D-01
 Coeff:     -0.582D-02-0.581D-01 0.385D-01 0.103D+00-0.875D-01-0.404D+00
 Coeff:     -0.528D-01 0.145D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.20D-08 MaxDP=8.44D-06 DE=-1.06D-10 OVMax= 2.44D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  1.00D+00  1.41D+00  2.67D+00  2.23D+00
 E= -2747.50554741174     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50554741179     IErMin=20 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-12 BMatP= 3.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-05-0.108D-04-0.175D-04 0.494D-04 0.467D-04-0.431D-04
 Coeff-Com: -0.806D-04-0.282D-03-0.271D-03 0.119D-02 0.807D-02 0.860D-02
 Coeff-Com: -0.289D-01-0.218D-01 0.603D-01 0.102D+00-0.115D+00-0.648D+00
 Coeff-Com:  0.544D-01 0.158D+01
 Coeff:     -0.410D-05-0.108D-04-0.175D-04 0.494D-04 0.467D-04-0.431D-04
 Coeff:     -0.806D-04-0.282D-03-0.271D-03 0.119D-02 0.807D-02 0.860D-02
 Coeff:     -0.289D-01-0.218D-01 0.603D-01 0.102D+00-0.115D+00-0.648D+00
 Coeff:      0.544D-01 0.158D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.39D-08 MaxDP=8.16D-06 DE= 4.64D-11 OVMax= 2.65D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.21D-08    CP:  1.00D+00  1.48D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2747.50554741165     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50554741179     IErMin=20 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-05 0.256D-04-0.256D-04-0.473D-04 0.234D-04 0.517D-04
 Coeff-Com:  0.234D-03 0.448D-04-0.114D-02-0.370D-02 0.597D-03 0.182D-01
 Coeff-Com: -0.107D-01-0.355D-01 0.320D-01 0.150D+00 0.450D-01-0.613D+00
 Coeff-Com: -0.782D-01 0.150D+01
 Coeff:      0.235D-05 0.256D-04-0.256D-04-0.473D-04 0.234D-04 0.517D-04
 Coeff:      0.234D-03 0.448D-04-0.114D-02-0.370D-02 0.597D-03 0.182D-01
 Coeff:     -0.107D-01-0.355D-01 0.320D-01 0.150D+00 0.450D-01-0.613D+00
 Coeff:     -0.782D-01 0.150D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.98D-08 MaxDP=6.93D-06 DE= 9.00D-11 OVMax= 1.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.00D+00  1.52D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.78D+00
 E= -2747.50554741172     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 8.67D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.50554741179     IErMin=20 ErrMin= 8.67D-09
 ErrMax= 8.67D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-13 BMatP= 5.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-05 0.458D-06-0.152D-04-0.113D-04 0.816D-05 0.765D-04
 Coeff-Com:  0.192D-04-0.457D-03-0.160D-02-0.222D-03 0.724D-02-0.112D-02
 Coeff-Com: -0.154D-01 0.748D-03 0.499D-01 0.711D-01-0.132D+00-0.185D+00
 Coeff-Com:  0.163D+00 0.104D+01
 Coeff:      0.860D-05 0.458D-06-0.152D-04-0.113D-04 0.816D-05 0.765D-04
 Coeff:      0.192D-04-0.457D-03-0.160D-02-0.222D-03 0.724D-02-0.112D-02
 Coeff:     -0.154D-01 0.748D-03 0.499D-01 0.711D-01-0.132D+00-0.185D+00
 Coeff:      0.163D+00 0.104D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.60D-06 DE=-7.19D-11 OVMax= 4.61D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.49D-09    CP:  1.00D+00  1.53D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.98D+00  1.25D+00
 E= -2747.50554741176     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 4.62D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.50554741179     IErMin=20 ErrMin= 4.62D-09
 ErrMax= 4.62D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-14 BMatP= 1.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-05-0.951D-07-0.113D-04 0.468D-05 0.312D-04 0.153D-03
 Coeff-Com:  0.157D-03-0.754D-03-0.260D-02-0.268D-04 0.911D-02-0.664D-04
 Coeff-Com: -0.286D-01-0.357D-01 0.742D-01 0.204D+00-0.122D+00-0.587D+00
 Coeff-Com:  0.352D+00 0.114D+01
 Coeff:      0.405D-05-0.951D-07-0.113D-04 0.468D-05 0.312D-04 0.153D-03
 Coeff:      0.157D-03-0.754D-03-0.260D-02-0.268D-04 0.911D-02-0.664D-04
 Coeff:     -0.286D-01-0.357D-01 0.742D-01 0.204D+00-0.122D+00-0.587D+00
 Coeff:      0.352D+00 0.114D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.56D-06 DE=-3.37D-11 OVMax= 3.13D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.30D-09    CP:  1.00D+00  1.54D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  2.13D+00  1.45D+00  1.33D+00
 E= -2747.50554741168     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 2.83D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.50554741179     IErMin=20 ErrMin= 2.83D-09
 ErrMax= 2.83D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-14 BMatP= 7.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-06-0.980D-06 0.294D-05 0.104D-04 0.748D-05-0.405D-04
 Coeff-Com:  0.749D-04 0.230D-03-0.557D-03-0.606D-03 0.277D-02 0.942D-03
 Coeff-Com: -0.125D-01-0.170D-01 0.466D-01 0.492D-01-0.117D+00-0.248D+00
 Coeff-Com:  0.152D+00 0.114D+01
 Coeff:     -0.367D-06-0.980D-06 0.294D-05 0.104D-04 0.748D-05-0.405D-04
 Coeff:      0.749D-04 0.230D-03-0.557D-03-0.606D-03 0.277D-02 0.942D-03
 Coeff:     -0.125D-01-0.170D-01 0.466D-01 0.492D-01-0.117D+00-0.248D+00
 Coeff:      0.152D+00 0.114D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=5.59D-07 DE= 7.73D-11 OVMax= 1.58D-07

 Error on total polarization charges =  0.01555
 SCF Done:  E(UBHandHLYP) =  -2747.50554741     A.U. after   29 cycles
            NFock= 29  Conv=0.52D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739958877967D+03 PE=-9.741198629458D+03 EE= 2.636658553714D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 31 20:24:41 2021, MaxMem=  4294967296 cpu:      4328.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17681277D+03


 **** Warning!!: The largest beta MO coefficient is  0.15129277D+03

 Leave Link  801 at Sat Jul 31 20:24:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 20:24:42 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 20:24:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 20:29:15 2021, MaxMem=  4294967296 cpu:      4364.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 1.49D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.89D+00 5.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-01 6.39D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-03 7.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-05 6.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.04D-07 2.63D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.86D-09 2.20D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-11 2.83D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D-13 2.08D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-15 5.35D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-15 5.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 20:47:43 2021, MaxMem=  4294967296 cpu:     17682.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Sat Jul 31 20:47:52 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 20:47:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 20:51:33 2021, MaxMem=  4294967296 cpu:      3528.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.20795035D+00 5.91030199D+00-1.73363748D+00
 Polarizability= 1.71856863D+02-3.00292277D+00 1.51727272D+02
                 2.96468826D-01 1.80777517D+00 1.40075592D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000773152   -0.000218904   -0.000101427
      2        6           0.000290554    0.000582889   -0.002265981
      3        1           0.000049932    0.000378862    0.000883952
      4        1          -0.000266414    0.000023651   -0.000251176
      5        1          -0.000244882    0.000186179    0.000025566
      6        6          -0.005695515   -0.001541763    0.001395973
      7        7          -0.001367140   -0.018825229    0.007222230
      8        1          -0.001786067    0.000440441    0.002735791
      9        1          -0.001447428   -0.002540982    0.002220713
     10        1           0.002967993    0.001972005    0.002595794
     11        8          -0.000118321   -0.000065308   -0.000995512
     12        1           0.000700837   -0.001561070   -0.001385242
     13        8          -0.022854768    0.001675055    0.004350660
     14        1           0.000317277    0.000597296    0.002290306
     15        8           0.014587545   -0.002576803   -0.005728714
     16        1           0.000444945    0.000356889    0.000002821
     17        6           0.003088615    0.001894398   -0.003359023
     18        6          -0.003920699   -0.003401954   -0.000802003
     19        6           0.000881997   -0.000451218    0.000572942
     20        8           0.001888226    0.000773945    0.000378447
     21        1          -0.000261668    0.000202383   -0.000217168
     22        1           0.000580833   -0.000397944   -0.000296954
     23        7           0.148507421    0.031684266    0.125077428
     24        1          -0.000025860   -0.000272412    0.000169108
     25       29          -0.151431955   -0.026585673   -0.127751287
     26       17           0.003022020    0.021601218   -0.008036444
     27        1           0.009439808    0.002859574    0.002424961
     28        1           0.001879566   -0.006789794   -0.001155763
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.151431955 RMS     0.030999044
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 31 20:51:33 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.821312196 RMS     0.104723911
 Search for a local minimum.
 Step number   8 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10472D+00 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.75D-02 DEPred=-2.86D-02 R=-2.01D+00
 Trust test=-2.01D+00 RLast= 1.18D+00 DXMaxT set to 4.24D-01
 ITU= -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.55713.
 Iteration  1 RMS(Cart)=  0.25023681 RMS(Int)=  0.02381521
 Iteration  2 RMS(Cart)=  0.07441952 RMS(Int)=  0.00419256
 Iteration  3 RMS(Cart)=  0.00425700 RMS(Int)=  0.00178858
 Iteration  4 RMS(Cart)=  0.00002566 RMS(Int)=  0.00178858
 Iteration  5 RMS(Cart)=  0.00000048 RMS(Int)=  0.00178858
 ITry= 1 IFail=0 DXMaxC= 9.49D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88961  -0.00012  -0.00499   0.00000  -0.00499   2.88462
    R2        2.04769   0.00058   0.00046   0.00000   0.00046   2.04815
    R3        2.05355  -0.00035  -0.00080   0.00000  -0.00080   2.05275
    R4        2.04998  -0.00010  -0.00135   0.00000  -0.00135   2.04864
    R5        2.87873  -0.00445  -0.00536   0.00000  -0.00536   2.87337
    R6        2.76587   0.02115  -0.00151   0.00000  -0.00151   2.76436
    R7        2.05217   0.00094   0.00294   0.00000   0.00294   2.05511
    R8        2.46893  -0.00243  -0.00701   0.00000  -0.00701   2.46191
    R9        2.30362  -0.01818   0.00572   0.00000   0.00572   2.30934
   R10        1.90577   0.00100  -0.00005   0.00000  -0.00005   1.90572
   R11        1.90558  -0.00262   0.00006   0.00000   0.00006   1.90563
   R12        4.10814   0.02969   0.00489   0.00000   0.00489   4.11303
   R13        1.81430   0.00029  -0.00005   0.00000  -0.00005   1.81425
   R14        2.05659   0.00031   0.00019   0.00000   0.00019   2.05678
   R15        2.31478   0.19888   0.00283   0.00000   0.00283   2.31760
   R16        3.69585   0.04290  -0.09049   0.00000  -0.09049   3.60536
   R17        2.05108   0.00015   0.00193   0.00000   0.00193   2.05301
   R18        2.87130   0.12508  -0.00327   0.00000  -0.00327   2.86803
   R19        2.86519   0.00097   0.00483   0.00000   0.00483   2.87001
   R20        2.80061  -0.10036  -0.00538   0.00000  -0.00538   2.79523
   R21        2.44622   0.00186  -0.00161   0.00000  -0.00161   2.44461
   R22        2.04943  -0.00015   0.00041   0.00000   0.00041   2.04985
   R23        2.05215  -0.00034  -0.00104   0.00000  -0.00104   2.05111
   R24        1.81469   0.00032  -0.00211   0.00000  -0.00211   1.81257
   R25        1.91929   0.00467   0.00841   0.00000   0.00841   1.92770
   R26        1.91425  -0.00115   0.00783   0.00000   0.00783   1.92207
   R27        4.49081   0.01488  -0.13191   0.00000  -0.13191   4.35891
    A1        1.94950  -0.00026  -0.00114   0.00000  -0.00114   1.94836
    A2        1.93749  -0.00003   0.00477   0.00000   0.00477   1.94225
    A3        1.89906  -0.00014  -0.00085   0.00000  -0.00085   1.89821
    A4        1.89800  -0.00002  -0.00038   0.00000  -0.00038   1.89762
    A5        1.88059   0.00033   0.00021   0.00000   0.00021   1.88080
    A6        1.89771   0.00015  -0.00281   0.00000  -0.00281   1.89490
    A7        1.90978  -0.00544   0.02763   0.00000   0.02757   1.93735
    A8        1.95472  -0.01929   0.00430   0.00000   0.00429   1.95902
    A9        1.90684   0.00916  -0.00026   0.00000  -0.00036   1.90648
   A10        1.89269   0.03640  -0.01341   0.00000  -0.01324   1.87945
   A11        1.88910  -0.01756  -0.02533   0.00000  -0.02531   1.86379
   A12        1.90956  -0.00333   0.00550   0.00000   0.00567   1.91522
   A13        2.08993  -0.01353  -0.00046   0.00000  -0.00037   2.08957
   A14        2.13833   0.01946   0.00092   0.00000   0.00102   2.13935
   A15        2.05410  -0.00574  -0.00002   0.00000   0.00008   2.05418
   A16        1.93725  -0.02135   0.01238   0.00000   0.01246   1.94971
   A17        1.93274  -0.02612  -0.00248   0.00000  -0.00246   1.93028
   A18        1.91456   0.08540  -0.00586   0.00000  -0.00583   1.90873
   A19        1.85714   0.01273  -0.00277   0.00000  -0.00284   1.85429
   A20        1.95136  -0.03588  -0.02199   0.00000  -0.02204   1.92933
   A21        1.86908  -0.01828   0.02114   0.00000   0.02110   1.89018
   A22        2.00319  -0.00370  -0.00956   0.00000  -0.00956   1.99362
   A23        1.89123   0.82131   0.14422   0.00000   0.14422   2.03546
   A24        1.81692  -0.02301  -0.00843   0.00000  -0.00829   1.80863
   A25        1.93293   0.04233   0.00568   0.00000   0.00572   1.93865
   A26        1.87191   0.01789   0.01667   0.00000   0.01666   1.88857
   A27        2.02310  -0.08914  -0.01796   0.00000  -0.01797   2.00513
   A28        1.81650   0.21588   0.01940   0.00000   0.01951   1.83601
   A29        1.98793  -0.14287  -0.01271   0.00000  -0.01278   1.97515
   A30        2.06656   0.59645   0.02372   0.00000   0.02380   2.09036
   A31        2.08364  -0.30169  -0.02598   0.00000  -0.02592   2.05772
   A32        2.13085  -0.29510   0.00024   0.00000   0.00031   2.13116
   A33        1.93997   0.00078   0.00447   0.00000   0.00447   1.94443
   A34        1.86181   0.00000  -0.00725   0.00000  -0.00725   1.85456
   A35        1.90537  -0.00037   0.00239   0.00000   0.00239   1.90776
   A36        1.90688  -0.00037   0.00159   0.00000   0.00159   1.90847
   A37        1.94617  -0.00006  -0.00115   0.00000  -0.00115   1.94502
   A38        1.90137   0.00001  -0.00041   0.00000  -0.00041   1.90097
   A39        1.98972   0.00124  -0.00602   0.00000  -0.00602   1.98370
   A40        1.91103  -0.01254  -0.01657   0.00000  -0.01630   1.89473
   A41        1.93165  -0.00741  -0.00957   0.00000  -0.00932   1.92234
   A42        1.77265   0.00626  -0.06225   0.00000  -0.06161   1.71103
   A43        1.73590  -0.04379  -0.08683   0.00000  -0.08937   1.64652
   A44        1.32783   0.04651   0.40686   0.00000   0.40719   1.73502
   A45        1.71038  -0.01902  -0.07524   0.00000  -0.09089   1.61950
    D1        1.08899  -0.01660  -0.00519   0.00000  -0.00517   1.08382
    D2       -3.09491   0.01303  -0.00008   0.00000  -0.00015  -3.09506
    D3       -0.97639   0.00247   0.00957   0.00000   0.00961  -0.96678
    D4       -1.03260  -0.01637  -0.00727   0.00000  -0.00725  -1.03984
    D5        1.06669   0.01326  -0.00216   0.00000  -0.00223   1.06446
    D6       -3.09797   0.00270   0.00749   0.00000   0.00753  -3.09044
    D7       -3.12031  -0.01645  -0.00617   0.00000  -0.00614  -3.12645
    D8       -1.02102   0.01318  -0.00106   0.00000  -0.00112  -1.02215
    D9        1.09750   0.00262   0.00860   0.00000   0.00864   1.10614
   D10       -1.20998   0.00028   0.07066   0.00000   0.07062  -1.13937
   D11        1.88699   0.00508   0.10027   0.00000   0.10022   1.98721
   D12        2.93641   0.00442   0.05678   0.00000   0.05665   2.99306
   D13       -0.24981   0.00922   0.08639   0.00000   0.08626  -0.16355
   D14        0.86641  -0.00207   0.07050   0.00000   0.07067   0.93708
   D15       -2.31980   0.00273   0.10011   0.00000   0.10028  -2.21952
   D16        0.31103   0.00949  -0.02126   0.00000  -0.02128   0.28975
   D17        2.36976  -0.00477  -0.01844   0.00000  -0.01849   2.35127
   D18       -1.85413   0.00978   0.00241   0.00000   0.00235  -1.85178
   D19        2.42024   0.01493   0.00694   0.00000   0.00697   2.42721
   D20       -1.80421   0.00066   0.00976   0.00000   0.00976  -1.79446
   D21        0.25509   0.01521   0.03060   0.00000   0.03059   0.28568
   D22       -1.80593   0.01290  -0.02767   0.00000  -0.02761  -1.83354
   D23        0.25280  -0.00137  -0.02485   0.00000  -0.02482   0.22798
   D24        2.31210   0.01318  -0.00401   0.00000  -0.00399   2.30811
   D25       -0.09965   0.00323   0.02336   0.00000   0.02337  -0.07628
   D26        3.08444  -0.00200  -0.00483   0.00000  -0.00483   3.07960
   D27        2.65404   0.00959   0.08686   0.00000   0.08164   2.73569
   D28       -1.95413   0.00655   0.03440   0.00000   0.03953  -1.91460
   D29        0.49714   0.00060   0.09000   0.00000   0.08490   0.58205
   D30        2.17215  -0.00244   0.03754   0.00000   0.04279   2.21495
   D31       -1.53066   0.01553   0.09315   0.00000   0.08793  -1.44273
   D32        0.14435   0.01249   0.04069   0.00000   0.04582   0.19017
   D33        0.06520  -0.08044  -0.02068   0.00000  -0.02063   0.04457
   D34        3.13808  -0.09764  -0.04526   0.00000  -0.04531   3.09278
   D35       -2.29100   0.00895   0.13639   0.00000   0.13472  -2.15628
   D36        2.64616  -0.03118  -0.26037   0.00000  -0.25870   2.38746
   D37        1.65641  -0.01573  -0.04234   0.00000  -0.04219   1.61422
   D38       -1.41451   0.00089  -0.01541   0.00000  -0.01541  -1.42992
   D39       -2.49951  -0.03236  -0.05138   0.00000  -0.05139  -2.55090
   D40        0.71275  -0.01575  -0.02444   0.00000  -0.02461   0.68814
   D41       -0.30231  -0.10746  -0.06479   0.00000  -0.06469  -0.36700
   D42        2.90995  -0.09084  -0.03785   0.00000  -0.03791   2.87204
   D43        0.92499  -0.00443  -0.01988   0.00000  -0.01986   0.90513
   D44       -1.12499  -0.00467  -0.01463   0.00000  -0.01461  -1.13959
   D45        3.05545  -0.00440  -0.01444   0.00000  -0.01442   3.04103
   D46       -1.13936   0.05536  -0.00099   0.00000  -0.00105  -1.14041
   D47        3.09385   0.05512   0.00426   0.00000   0.00420   3.09805
   D48        0.99110   0.05539   0.00445   0.00000   0.00439   0.99549
   D49        3.03654  -0.05077  -0.00305   0.00000  -0.00300   3.03353
   D50        0.98656  -0.05100   0.00221   0.00000   0.00225   0.98881
   D51       -1.11618  -0.05073   0.00240   0.00000   0.00243  -1.11375
   D52        2.78636  -0.03723  -0.00480   0.00000  -0.00490   2.78146
   D53        0.84633  -0.03399   0.08007   0.00000   0.08034   0.92667
   D54       -1.57815   0.03488   0.00118   0.00000   0.00089  -1.57725
   D55        2.76501   0.03812   0.08604   0.00000   0.08613   2.85113
   D56        0.64111  -0.01044  -0.01567   0.00000  -0.01585   0.62526
   D57       -1.29892  -0.00720   0.06919   0.00000   0.06939  -1.22953
   D58        3.12090  -0.00907  -0.00064   0.00000  -0.00044   3.12045
   D59       -0.09204   0.00935  -0.02461   0.00000  -0.02481  -0.11685
         Item               Value     Threshold  Converged?
 Maximum Force            0.821312     0.000450     NO 
 RMS     Force            0.104724     0.000300     NO 
 Maximum Displacement     0.949495     0.001800     NO 
 RMS     Displacement     0.282095     0.001200     NO 
 Predicted change in Energy=-8.713407D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 20:51:35 2021, MaxMem=  4294967296 cpu:        29.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.470208   -1.541275    0.633036
      2          6           0       -2.726294   -0.279116   -0.186416
      3          1           0       -3.232030   -1.687674    1.389930
      4          1           0       -1.498893   -1.506127    1.118105
      5          1           0       -2.494025   -2.398418   -0.030286
      6          6           0       -2.682795    0.960120    0.693580
      7          7           0       -1.740703   -0.101740   -1.252737
      8          1           0       -3.725231   -0.325982   -0.613763
      9          1           0       -1.234704   -0.954046   -1.438589
     10          1           0       -2.194700    0.150939   -2.116998
     11          8           0       -3.582527    1.125592    1.621135
     12          1           0       -4.266494    0.451944    1.631182
     13          8           0       -1.819275    1.817415    0.580511
     14          1           0        2.045237   -0.188545    0.579920
     15          8           0        1.033998    0.877106   -1.843021
     16          1           0        4.395627    0.561970    0.442490
     17          6           0        2.257872    0.807020    0.194880
     18          6           0        2.113224    0.647777   -1.307493
     19          6           0        3.620549    1.292133    0.657874
     20          8           0        3.065472    0.173378   -2.043462
     21          1           0        3.610887    1.415873    1.735483
     22          1           0        3.886659    0.034201   -1.567763
     23          7           0        1.152988    1.704126    0.597844
     24          1           0        3.882009    2.239513    0.197217
     25         29           0       -0.368670    1.497793   -0.708444
     26         17           0       -1.038461    3.101523   -2.225016
     27          1           0        1.485301    2.667658    0.555783
     28          1           0        1.005318    1.648401    1.602641
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526475   0.000000
     3  H    1.083833   2.173631   0.000000
     4  H    1.086269   2.171138   1.763693   0.000000
     5  H    1.084092   2.137701   1.751235   1.762178   0.000000
     6  C    2.511143   1.520523   2.792378   2.768433   3.440842
     7  N    2.482051   1.462837   3.423877   2.766165   2.708618
     8  H    2.146282   1.087519   2.472294   3.057562   2.480182
     9  H    2.482527   2.061142   3.539497   2.628930   2.378112
    10  H    3.240707   2.048094   4.093299   3.700798   3.308049
    11  O    3.053813   2.444091   2.844428   3.394188   4.041123
    12  H    2.862842   2.492053   2.388783   3.428834   3.745222
    13  O    3.421590   2.409627   3.864801   3.381950   4.312959
    14  H    4.714016   4.833526   5.545543   3.819231   5.085350
    15  O    4.925331   4.268604   5.935407   4.567669   5.144124
    16  H    7.183289   7.198937   8.008726   6.283219   7.513635
    17  C    5.297284   5.115368   6.147412   4.507359   5.736380
    18  C    5.437413   5.053402   6.426676   4.854917   5.668978
    19  C    6.717599   6.592728   7.508195   5.852415   7.175078
    20  O    6.383371   6.099009   7.410143   5.800834   6.447869
    21  H    6.851265   6.835682   7.521763   5.918538   7.411930
    22  H    6.909082   6.762946   7.898642   6.212140   6.999615
    23  N    4.864301   4.426866   5.600009   4.196293   5.525045
    24  H    7.405063   7.082396   8.213094   6.620571   7.887710
    25  Cu   3.930899   2.998051   4.769612   3.692861   4.489710
    26  Cl   5.636838   4.293413   6.388739   5.711296   6.097939
    27  H    5.776430   5.193444   6.474405   5.161599   6.468666
    28  H    4.815958   4.565191   5.397199   4.056710   5.593621
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.408990   0.000000
     8  H    2.109473   2.096884   0.000000
     9  H    3.210474   1.008465   2.697688   0.000000
    10  H    2.965191   1.008418   2.197657   1.613326   0.000000
    11  O    1.302788   3.627368   2.668745   4.381675   4.104833
    12  H    1.909304   3.873393   2.436784   4.537847   4.293226
    13  O    1.222050   2.655207   3.106945   3.478431   3.192905
    14  H    4.866891   4.207079   5.894240   3.926625   5.036435
    15  O    4.500642   3.000923   5.060509   2.943414   3.320673
    16  H    7.094055   6.400691   8.237260   6.126776   7.081831
    17  C    4.968132   4.348569   6.142892   4.238828   5.059706
    18  C    5.206116   3.926516   5.959616   3.713711   4.411389
    19  C    6.312183   5.859722   7.628619   5.745777   6.543650
    20  O    6.415055   4.878550   6.957516   4.486476   5.260733
    21  H    6.395601   6.314438   7.897572   6.258674   7.081420
    22  H    7.009189   5.637813   7.679890   5.217440   6.107227
    23  N    3.908445   3.880625   5.420918   4.112665   4.581460
    24  H    6.706704   6.260888   8.069049   6.249434   6.829650
    25  Cu   2.758612   2.176519   3.821207   2.700859   2.670660
    26  Cl   3.975883   3.420434   4.643561   4.135773   3.170884
    27  H    4.506406   4.620326   6.122039   4.949008   5.198080
    28  H    3.860350   4.330913   5.584687   4.586884   5.130129
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960059   0.000000
    13  O    2.161151   2.992875   0.000000
    14  H    5.872206   6.430655   4.354116   0.000000
    15  O    5.777060   6.351855   3.859903   2.833524   0.000000
    16  H    8.084417   8.743994   6.341940   2.471132   4.077183
    17  C    6.020461   6.690022   4.218145   1.088402   2.378198
    18  C    6.422363   7.026732   4.516322   2.065523   1.226422
    19  C    7.269106   7.991163   5.465674   2.163352   3.621736
    20  O    7.650612   8.205993   5.783497   2.837957   2.159235
    21  H    7.200176   7.936823   5.566135   2.522051   4.442558
    22  H    8.194446   8.768219   6.352371   2.837780   2.987296
    23  N    4.879234   5.657432   2.974472   2.092518   2.579911
    24  H    7.680342   8.464618   5.729723   3.068494   3.758975
    25  Cu   3.986771   4.664835   1.966677   3.214119   1.907877
    26  Cl   5.016916   5.684253   3.182701   5.310499   3.064154
    27  H    5.403315   6.256917   3.412294   2.910670   3.027212
    28  H    4.617574   5.405953   3.008595   2.345582   3.531049
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.165953   0.000000
    18  C    2.877354   1.517698   0.000000
    19  C    1.086404   1.518744   2.559275   0.000000
    20  O    2.846098   2.462497   1.293631   2.976061   0.000000
    21  H    1.736893   2.138880   3.477452   1.084733   4.015183
    22  H    2.139791   2.521330   1.894542   2.570344   0.959171
    23  N    3.441418   1.479172   2.380805   2.502438   3.602399
    24  H    1.771472   2.165609   2.815381   1.085401   3.155358
    25  Cu   4.989883   2.862147   2.690944   4.221728   3.915313
    26  Cl   6.564619   4.688972   4.098272   5.769863   5.044726
    27  H    3.593988   2.046727   2.818865   2.542002   3.933757
    28  H    3.744392   2.063639   3.270716   2.803380   4.440044
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.591170   0.000000
    23  N    2.723707   3.866712   0.000000
    24  H    1.765830   2.824637   2.809750   0.000000
    25  Cu   4.670799   4.581305   2.016037   4.408927   0.000000
    26  Cl   6.335882   5.839285   3.837148   5.551693   2.306635
    27  H    2.734369   4.148622   1.020095   2.460912   2.530625
    28  H    2.619295   4.578125   1.017118   3.255761   2.692886
                   26         27         28
    26  Cl   0.000000
    27  H    3.780272   0.000000
    28  H    4.575976   1.537914   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.45D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.604038    2.166678   -1.181428
      2          6           0        2.570278    0.664265   -0.913582
      3          1           0        3.511099    2.620396   -0.799232
      4          1           0        1.749189    2.666161   -0.734518
      5          1           0        2.578354    2.330484   -2.252766
      6          6           0        2.582925    0.376463    0.579402
      7          7           0        1.380699    0.027614   -1.478798
      8          1           0        3.464626    0.206059   -1.329379
      9          1           0        0.932249    0.616473   -2.163736
     10          1           0        1.628174   -0.824431   -1.958050
     11          8           0        3.628319    0.693096    1.289438
     12          1           0        4.362267    1.040060    0.776945
     13          8           0        1.635776   -0.133575    1.159209
     14          1           0       -1.941258    2.095550    0.066437
     15          8           0       -1.536933   -0.494454   -1.009324
     16          1           0       -4.333380    1.951973    0.669456
     17          6           0       -2.320617    1.170701    0.496971
     18          6           0       -2.461633    0.249947   -0.701250
     19          6           0       -3.604860    1.414655    1.270140
     20          8           0       -3.490628    0.292942   -1.484067
     21          1           0       -3.393995    2.044908    2.127440
     22          1           0       -4.184127    0.879745   -1.176284
     23          7           0       -1.249291    0.571587    1.322362
     24          1           0       -4.042184    0.483722    1.616849
     25         29           0       -0.003713   -0.468226    0.125815
     26         17           0        0.195243   -2.766107    0.098915
     27          1           0       -1.674412   -0.076348    1.985722
     28          1           0       -0.900963    1.252904    1.992440
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7356191      0.3489308      0.3083556
 Leave Link  202 at Sat Jul 31 20:51:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1585.9501007766 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2216
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    297.733 Ang**2
 GePol: Cavity volume                                =    304.578 Ang**3
 Leave Link  301 at Sat Jul 31 20:51:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.71D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 20:51:35 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 20:51:36 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995027    0.098609   -0.004406   -0.013306 Ang=  11.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.985707   -0.166674    0.005334    0.023946 Ang= -19.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.43D-01
 Max alpha theta= 19.007 degrees.
 Max  beta theta= 40.385 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Sat Jul 31 20:51:37 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14731968.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2215.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.37D-15 for   1804    808.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2215.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.64D-08 for   2178   1918.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for     81.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.23D-15 for   1362    635.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    504.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.89D-16 for   2205   2085.
 E= -2747.56031438555    
 DIIS: error= 1.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56031438555     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-01 BMatP= 6.49D-01
 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   100.363 Goal=   None    Shift=    0.000
 Gap=   204.470 Goal=   None    Shift=    0.000
 GapD=  100.363 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.89D-02 MaxDP=4.49D+00              OVMax= 2.65D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.20D-03    CP:  1.15D+00
 E= -2747.56661552218     Delta-E=       -0.006301136626 Rises=F Damp=T
 DIIS: error= 5.58D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.56661552218     IErMin= 2 ErrMin= 5.58D-03
 ErrMax= 5.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 6.49D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02
 Coeff-Com: -0.970D+00 0.197D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.916D+00 0.192D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.65D-02 MaxDP=2.49D+00 DE=-6.30D-03 OVMax= 1.71D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-03    CP:  1.32D+00  2.13D+00
 E= -2747.57206870126     Delta-E=       -0.005453179082 Rises=F Damp=F
 DIIS: error= 1.39D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57206870126     IErMin= 3 ErrMin= 1.39D-03
 ErrMax= 1.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.63D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
 Coeff-Com: -0.543D+00 0.108D+01 0.461D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.536D+00 0.107D+01 0.469D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.00D-04 MaxDP=4.79D-02 DE=-5.45D-03 OVMax= 1.03D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.78D-04    CP:  1.32D+00  2.13D+00  7.75D-01
 E= -2747.57388916017     Delta-E=       -0.001820458911 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57388916017     IErMin= 4 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 1.03D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.995D-01 0.197D+00 0.124D+00 0.779D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.994D-01 0.197D+00 0.123D+00 0.779D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=2.55D-02 DE=-1.82D-03 OVMax= 2.11D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.32D+00  2.14D+00  8.58D-01  1.18D+00
 E= -2747.57392961508     Delta-E=       -0.000040454907 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57392961508     IErMin= 5 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 9.79D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.737D-01-0.147D+00-0.442D-01 0.308D+00 0.810D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.736D-01-0.147D+00-0.442D-01 0.307D+00 0.810D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.25D-05 MaxDP=7.39D-03 DE=-4.05D-05 OVMax= 2.43D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.46D-05    CP:  1.32D+00  2.14D+00  8.85D-01  1.25D+00  1.14D+00
 E= -2747.57395742553     Delta-E=       -0.000027810454 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57395742553     IErMin= 6 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.10D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.345D-01-0.686D-01-0.293D-01-0.492D-01 0.205D+00 0.908D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.344D-01-0.686D-01-0.293D-01-0.492D-01 0.205D+00 0.908D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.91D-05 MaxDP=1.38D-02 DE=-2.78D-05 OVMax= 2.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.86D-05    CP:  1.32D+00  2.14D+00  9.07D-01  1.29D+00  1.35D+00
                    CP:  1.49D+00
 E= -2747.57397779981     Delta-E=       -0.000020374276 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57397779981     IErMin= 7 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 1.34D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.394D-01 0.787D-01 0.219D-01-0.209D+00-0.444D+00 0.333D+00
 Coeff-Com:  0.126D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.393D-01 0.786D-01 0.219D-01-0.208D+00-0.443D+00 0.333D+00
 Coeff:      0.126D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.15D-05 MaxDP=9.84D-03 DE=-2.04D-05 OVMax= 4.12D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  1.32D+00  2.14D+00  8.98D-01  1.27D+00  1.37D+00
                    CP:  2.58D+00  1.94D+00
 E= -2747.57400607709     Delta-E=       -0.000028277288 Rises=F Damp=F
 DIIS: error= 8.91D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57400607709     IErMin= 8 ErrMin= 8.91D-05
 ErrMax= 8.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 9.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-01 0.967D-01 0.319D-01-0.101D+00-0.477D+00-0.566D+00
 Coeff-Com:  0.585D+00 0.148D+01
 Coeff:     -0.485D-01 0.967D-01 0.319D-01-0.101D+00-0.477D+00-0.566D+00
 Coeff:      0.585D+00 0.148D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.45D-02 DE=-2.83D-05 OVMax= 6.73D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.90D-05    CP:  1.32D+00  2.14D+00  9.05D-01  1.26D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  1.95D+00
 E= -2747.57404070210     Delta-E=       -0.000034625006 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57404070210     IErMin= 9 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 6.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-02-0.146D-01 0.185D-03 0.185D+00 0.177D+00-0.636D+00
 Coeff-Com: -0.109D+01 0.109D+01 0.128D+01
 Coeff:      0.721D-02-0.146D-01 0.185D-03 0.185D+00 0.177D+00-0.636D+00
 Coeff:     -0.109D+01 0.109D+01 0.128D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=1.65D-02 DE=-3.46D-05 OVMax= 7.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.00D-05    CP:  1.32D+00  2.14D+00  8.82D-01  1.20D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2747.57406188180     Delta-E=       -0.000021179703 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57406188180     IErMin=10 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 4.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-01-0.486D-01-0.150D-01 0.935D-01 0.252D+00 0.116D+00
 Coeff-Com: -0.652D+00-0.273D+00 0.304D+00 0.120D+01
 Coeff:      0.243D-01-0.486D-01-0.150D-01 0.935D-01 0.252D+00 0.116D+00
 Coeff:     -0.652D+00-0.273D+00 0.304D+00 0.120D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.04D-05 MaxDP=7.56D-03 DE=-2.12D-05 OVMax= 3.99D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  1.32D+00  2.14D+00  8.78D-01  1.18D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.57406597157     Delta-E=       -0.000004089761 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57406597157     IErMin=11 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 7.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-02-0.731D-02-0.256D-02-0.316D-02 0.261D-01 0.108D+00
 Coeff-Com: -0.135D-01-0.146D+00-0.138D+00 0.228D+00 0.946D+00
 Coeff:      0.367D-02-0.731D-02-0.256D-02-0.316D-02 0.261D-01 0.108D+00
 Coeff:     -0.135D-01-0.146D+00-0.138D+00 0.228D+00 0.946D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.47D-03 DE=-4.09D-06 OVMax= 5.22D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  1.32D+00  2.14D+00  8.77D-01  1.18D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.29D+00
 E= -2747.57406612781     Delta-E=       -0.000000156241 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57406612781     IErMin=12 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-02 0.748D-02 0.232D-02-0.203D-01-0.429D-01 0.156D-01
 Coeff-Com:  0.118D+00 0.156D-01-0.113D+00-0.160D+00 0.340D+00 0.841D+00
 Coeff:     -0.374D-02 0.748D-02 0.232D-02-0.203D-01-0.429D-01 0.156D-01
 Coeff:      0.118D+00 0.156D-01-0.113D+00-0.160D+00 0.340D+00 0.841D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.72D-06 MaxDP=1.32D-03 DE=-1.56D-07 OVMax= 1.52D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.32D+00  2.14D+00  8.75D-01  1.18D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.41D+00  1.49D+00
 E= -2747.57406616284     Delta-E=       -0.000000035036 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57406616284     IErMin=13 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-02 0.353D-02 0.115D-02-0.710D-02-0.183D-01-0.962D-02
 Coeff-Com:  0.436D-01 0.223D-01-0.171D-01-0.846D-01-0.599D-02 0.310D+00
 Coeff-Com:  0.764D+00
 Coeff:     -0.177D-02 0.353D-02 0.115D-02-0.710D-02-0.183D-01-0.962D-02
 Coeff:      0.436D-01 0.223D-01-0.171D-01-0.846D-01-0.599D-02 0.310D+00
 Coeff:      0.764D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=5.32D-04 DE=-3.50D-08 OVMax= 7.70D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.96D-07    CP:  1.32D+00  2.14D+00  8.75D-01  1.17D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.45D+00  1.68D+00  1.41D+00
 E= -2747.57406617963     Delta-E=       -0.000000016793 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57406617963     IErMin=14 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-02-0.350D-02-0.108D-02 0.936D-02 0.208D-01-0.996D-02
 Coeff-Com: -0.510D-01-0.120D-01 0.592D-01 0.693D-01-0.179D+00-0.380D+00
 Coeff-Com:  0.111D+00 0.137D+01
 Coeff:      0.175D-02-0.350D-02-0.108D-02 0.936D-02 0.208D-01-0.996D-02
 Coeff:     -0.510D-01-0.120D-01 0.592D-01 0.693D-01-0.179D+00-0.380D+00
 Coeff:      0.111D+00 0.137D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=6.71D-04 DE=-1.68D-08 OVMax= 1.38D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.23D-07    CP:  1.32D+00  2.14D+00  8.74D-01  1.17D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.51D+00  1.91D+00  2.03D+00  2.26D+00
 E= -2747.57406620544     Delta-E=       -0.000000025801 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57406620544     IErMin=15 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 9.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-02-0.292D-02-0.945D-03 0.693D-02 0.165D-01 0.593D-02
 Coeff-Com: -0.360D-01-0.204D-01 0.188D-01 0.684D-01-0.298D-01-0.305D+00
 Coeff-Com: -0.691D+00 0.303D+00 0.166D+01
 Coeff:      0.146D-02-0.292D-02-0.945D-03 0.693D-02 0.165D-01 0.593D-02
 Coeff:     -0.360D-01-0.204D-01 0.188D-01 0.684D-01-0.298D-01-0.305D+00
 Coeff:     -0.691D+00 0.303D+00 0.166D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.14D-06 MaxDP=1.01D-03 DE=-2.58D-08 OVMax= 2.22D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.32D+00  2.14D+00  8.73D-01  1.16D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.60D+00  2.21D+00  2.86D+00  3.00D+00  2.78D+00
 E= -2747.57406623632     Delta-E=       -0.000000030880 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57406623632     IErMin=16 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 5.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-03 0.116D-02 0.337D-03-0.313D-02-0.738D-02 0.975D-02
 Coeff-Com:  0.165D-01 0.359D-02-0.335D-01-0.213D-01 0.105D+00 0.167D+00
 Coeff-Com: -0.315D+00-0.891D+00 0.549D+00 0.142D+01
 Coeff:     -0.579D-03 0.116D-02 0.337D-03-0.313D-02-0.738D-02 0.975D-02
 Coeff:      0.165D-01 0.359D-02-0.335D-01-0.213D-01 0.105D+00 0.167D+00
 Coeff:     -0.315D+00-0.891D+00 0.549D+00 0.142D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.80D-06 MaxDP=8.30D-04 DE=-3.09D-08 OVMax= 2.28D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.32D+00  2.14D+00  8.71D-01  1.16D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.69D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2747.57406625473     Delta-E=       -0.000000018411 Rises=F Damp=F
 DIIS: error= 9.07D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57406625473     IErMin=17 ErrMin= 9.07D-07
 ErrMax= 9.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.734D-03 0.147D-02 0.468D-03-0.374D-02-0.883D-02 0.208D-03
 Coeff-Com:  0.172D-01 0.101D-01-0.149D-01-0.322D-01 0.431D-01 0.194D+00
 Coeff-Com:  0.257D+00-0.461D+00-0.661D+00 0.441D+00 0.122D+01
 Coeff:     -0.734D-03 0.147D-02 0.468D-03-0.374D-02-0.883D-02 0.208D-03
 Coeff:      0.172D-01 0.101D-01-0.149D-01-0.322D-01 0.431D-01 0.194D+00
 Coeff:      0.257D+00-0.461D+00-0.661D+00 0.441D+00 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=5.24D-04 DE=-1.84D-08 OVMax= 1.49D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.51D-07    CP:  1.32D+00  2.14D+00  8.71D-01  1.15D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.74D+00  2.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2747.57406625969     Delta-E=       -0.000000004959 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57406625969     IErMin=18 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 9.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.332D-03-0.866D-04 0.777D-03 0.218D-02-0.227D-02
 Coeff-Com: -0.380D-02-0.285D-02 0.913D-02 0.645D-02-0.217D-01-0.414D-01
 Coeff-Com:  0.623D-01 0.186D+00-0.896D-01-0.323D+00-0.828D-02 0.123D+01
 Coeff:      0.166D-03-0.332D-03-0.866D-04 0.777D-03 0.218D-02-0.227D-02
 Coeff:     -0.380D-02-0.285D-02 0.913D-02 0.645D-02-0.217D-01-0.414D-01
 Coeff:      0.623D-01 0.186D+00-0.896D-01-0.323D+00-0.828D-02 0.123D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.62D-04 DE=-4.96D-09 OVMax= 3.96D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.32D+00  2.14D+00  8.70D-01  1.15D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.76D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.96D+00  1.62D+00
 E= -2747.57406626009     Delta-E=       -0.000000000401 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57406626009     IErMin=19 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D-04-0.199D-03-0.599D-04 0.589D-03 0.132D-02-0.235D-03
 Coeff-Com: -0.244D-02-0.104D-02 0.200D-02 0.408D-02-0.920D-02-0.296D-01
 Coeff-Com: -0.344D-01 0.944D-01 0.858D-01-0.898D-01-0.203D+00 0.579D-01
 Coeff-Com:  0.112D+01
 Coeff:      0.994D-04-0.199D-03-0.599D-04 0.589D-03 0.132D-02-0.235D-03
 Coeff:     -0.244D-02-0.104D-02 0.200D-02 0.408D-02-0.920D-02-0.296D-01
 Coeff:     -0.344D-01 0.944D-01 0.858D-01-0.898D-01-0.203D+00 0.579D-01
 Coeff:      0.112D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-07 MaxDP=4.04D-05 DE=-4.01D-10 OVMax= 8.45D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.80D-08    CP:  1.32D+00  2.14D+00  8.70D-01  1.15D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.76D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.71D+00  1.16D+00
 E= -2747.57406626011     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 7.41D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57406626011     IErMin=20 ErrMin= 7.41D-08
 ErrMax= 7.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-04 0.538D-04 0.131D-04-0.121D-03-0.357D-03 0.523D-03
 Coeff-Com:  0.556D-03 0.650D-03-0.204D-02-0.901D-03 0.385D-02 0.646D-02
 Coeff-Com: -0.186D-01-0.304D-01 0.304D-01 0.610D-01-0.220D-01-0.266D+00
 Coeff-Com:  0.113D+00 0.112D+01
 Coeff:     -0.269D-04 0.538D-04 0.131D-04-0.121D-03-0.357D-03 0.523D-03
 Coeff:      0.556D-03 0.650D-03-0.204D-02-0.901D-03 0.385D-02 0.646D-02
 Coeff:     -0.186D-01-0.304D-01 0.304D-01 0.610D-01-0.220D-01-0.266D+00
 Coeff:      0.113D+00 0.112D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.91D-05 DE=-2.64D-11 OVMax= 2.75D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57406626013     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 6.24D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57406626013     IErMin=20 ErrMin= 6.24D-08
 ErrMax= 6.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-07-0.191D-05-0.595D-04-0.994D-04 0.193D-03 0.552D-04
 Coeff-Com: -0.980D-05-0.325D-03-0.603D-04 0.270D-02 0.539D-02 0.174D-02
 Coeff-Com: -0.274D-01-0.751D-02 0.303D-01 0.449D-01-0.603D-01-0.292D+00
 Coeff-Com:  0.216D+00 0.109D+01
 Coeff:      0.574D-07-0.191D-05-0.595D-04-0.994D-04 0.193D-03 0.552D-04
 Coeff:     -0.980D-05-0.325D-03-0.603D-04 0.270D-02 0.539D-02 0.174D-02
 Coeff:     -0.274D-01-0.751D-02 0.303D-01 0.449D-01-0.603D-01-0.292D+00
 Coeff:      0.216D+00 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=7.39D-06 DE=-1.46D-11 OVMax= 2.42D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.49D-08    CP:  1.00D+00
 E= -2747.57406626003     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 5.14D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57406626013     IErMin=20 ErrMin= 5.14D-08
 ErrMax= 5.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 5.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-05 0.491D-06 0.148D-04-0.223D-03 0.594D-04-0.234D-03
 Coeff-Com:  0.716D-03-0.432D-04-0.730D-03-0.342D-03 0.953D-02 0.477D-02
 Coeff-Com: -0.167D-01-0.191D-01 0.231D-01 0.103D+00-0.119D+00-0.474D+00
 Coeff-Com:  0.239D+00 0.125D+01
 Coeff:      0.113D-05 0.491D-06 0.148D-04-0.223D-03 0.594D-04-0.234D-03
 Coeff:      0.716D-03-0.432D-04-0.730D-03-0.342D-03 0.953D-02 0.477D-02
 Coeff:     -0.167D-01-0.191D-01 0.231D-01 0.103D+00-0.119D+00-0.474D+00
 Coeff:      0.239D+00 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.60D-08 MaxDP=3.97D-06 DE= 9.64D-11 OVMax= 2.96D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  1.00D+00  1.55D+00
 E= -2747.57406626005     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 3.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57406626013     IErMin=20 ErrMin= 3.92D-08
 ErrMax= 3.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-04 0.553D-04-0.103D-03 0.520D-04-0.683D-04 0.206D-03
 Coeff-Com: -0.670D-04-0.174D-02-0.331D-02-0.172D-03 0.179D-01 0.267D-02
 Coeff-Com: -0.206D-01-0.245D-01 0.441D-01 0.166D+00-0.180D+00-0.606D+00
 Coeff-Com:  0.134D+00 0.147D+01
 Coeff:      0.288D-04 0.553D-04-0.103D-03 0.520D-04-0.683D-04 0.206D-03
 Coeff:     -0.670D-04-0.174D-02-0.331D-02-0.172D-03 0.179D-01 0.267D-02
 Coeff:     -0.206D-01-0.245D-01 0.441D-01 0.166D+00-0.180D+00-0.606D+00
 Coeff:      0.134D+00 0.147D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=3.93D-06 DE=-1.36D-11 OVMax= 3.43D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.96D+00  2.07D+00
 E= -2747.57406626006     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57406626013     IErMin=20 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-13 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-07 0.181D-03-0.736D-04 0.130D-03-0.516D-03 0.128D-03
 Coeff-Com:  0.653D-03 0.348D-03-0.615D-02-0.401D-02 0.116D-01 0.113D-01
 Coeff-Com: -0.143D-01-0.623D-01 0.772D-01 0.302D+00-0.165D+00-0.841D+00
 Coeff-Com:  0.354D-01 0.165D+01
 Coeff:      0.351D-07 0.181D-03-0.736D-04 0.130D-03-0.516D-03 0.128D-03
 Coeff:      0.653D-03 0.348D-03-0.615D-02-0.401D-02 0.116D-01 0.113D-01
 Coeff:     -0.143D-01-0.623D-01 0.772D-01 0.302D+00-0.165D+00-0.841D+00
 Coeff:      0.354D-01 0.165D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=4.45D-06 DE=-1.82D-11 OVMax= 3.69D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  2.43D+00  2.92D+00  2.27D+00
 E= -2747.57406626006     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.57406626013     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-13 BMatP= 9.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-04-0.191D-03 0.154D-03-0.215D-03 0.263D-03 0.798D-03
 Coeff-Com:  0.613D-03-0.481D-02-0.971D-02 0.883D-02 0.157D-01 0.127D-02
 Coeff-Com: -0.573D-01-0.404D-01 0.226D+00 0.235D+00-0.387D+00-0.767D+00
 Coeff-Com:  0.515D+00 0.126D+01
 Coeff:      0.882D-04-0.191D-03 0.154D-03-0.215D-03 0.263D-03 0.798D-03
 Coeff:      0.613D-03-0.481D-02-0.971D-02 0.883D-02 0.157D-01 0.127D-02
 Coeff:     -0.573D-01-0.404D-01 0.226D+00 0.235D+00-0.387D+00-0.767D+00
 Coeff:      0.515D+00 0.126D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.35D-08 MaxDP=3.64D-06 DE=-9.09D-13 OVMax= 2.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  2.83D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2747.57406626007     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 5.41D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.57406626013     IErMin=20 ErrMin= 5.41D-09
 ErrMax= 5.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 4.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04-0.459D-04 0.483D-04 0.533D-04 0.509D-03 0.930D-03
 Coeff-Com:  0.848D-03-0.488D-02-0.224D-02 0.373D-02 0.961D-02 0.486D-03
 Coeff-Com: -0.602D-01-0.208D-01 0.196D+00 0.159D+00-0.402D+00-0.398D+00
 Coeff-Com:  0.535D+00 0.982D+00
 Coeff:     -0.244D-04-0.459D-04 0.483D-04 0.533D-04 0.509D-03 0.930D-03
 Coeff:      0.848D-03-0.488D-02-0.224D-02 0.373D-02 0.961D-02 0.486D-03
 Coeff:     -0.602D-01-0.208D-01 0.196D+00 0.159D+00-0.402D+00-0.398D+00
 Coeff:      0.535D+00 0.982D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=1.48D-06 DE=-1.82D-12 OVMax= 1.40D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.72D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.64D+00
 E= -2747.57406626006     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.22D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.57406626013     IErMin=20 ErrMin= 1.22D-09
 ErrMax= 1.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-04 0.652D-04-0.401D-06-0.822D-04-0.113D-03 0.320D-03
 Coeff-Com:  0.739D-03-0.801D-03-0.982D-03 0.478D-03 0.439D-02-0.200D-02
 Coeff-Com: -0.265D-01 0.820D-03 0.723D-01 0.335D-01-0.157D+00-0.614D-01
 Coeff-Com:  0.202D+00 0.935D+00
 Coeff:     -0.404D-04 0.652D-04-0.401D-06-0.822D-04-0.113D-03 0.320D-03
 Coeff:      0.739D-03-0.801D-03-0.982D-03 0.478D-03 0.439D-02-0.200D-02
 Coeff:     -0.265D-01 0.820D-03 0.723D-01 0.335D-01-0.157D+00-0.614D-01
 Coeff:      0.202D+00 0.935D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=5.83D-07 DE= 9.09D-12 OVMax= 2.49D-07

 Error on total polarization charges =  0.01532
 SCF Done:  E(UBHandHLYP) =  -2747.57406626     A.U. after   27 cycles
            NFock= 27  Conv=0.45D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739301638745D+03 PE=-9.679140724361D+03 EE= 2.606314918580D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Sat Jul 31 20:55:42 2021, MaxMem=  4294967296 cpu:      3886.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19476998D+03


 **** Warning!!: The largest beta MO coefficient is  0.19658072D+03

 Leave Link  801 at Sat Jul 31 20:55:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 20:55:42 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 20:55:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 21:00:08 2021, MaxMem=  4294967296 cpu:      4237.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 1.82D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 7.56D+00 5.39D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.88D-01 1.21D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-03 8.04D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-05 7.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-07 4.99D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-09 2.92D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-11 2.94D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.15D-13 3.04D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-15 3.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 21:17:47 2021, MaxMem=  4294967296 cpu:     16912.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Sat Jul 31 21:17:56 2021, MaxMem=  4294967296 cpu:       143.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 21:17:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 21:21:29 2021, MaxMem=  4294967296 cpu:      3413.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.78748811D-01 6.78443736D+00-5.17773201D-01
 Polarizability= 1.70615757D+02-1.44781523D+00 1.53334612D+02
                -3.44387269D-01 3.79070850D-01 1.42692331D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001547879   -0.000116034    0.000240120
      2        6          -0.001322165    0.002373628   -0.001458678
      3        1           0.000163023    0.000381032    0.000433486
      4        1          -0.000311622    0.000399564   -0.000230077
      5        1          -0.000672350   -0.000379647   -0.000202274
      6        6           0.001897946    0.001229802    0.000416615
      7        7           0.002263390   -0.000794715    0.001742675
      8        1          -0.000847418   -0.000672481    0.001108627
      9        1          -0.001272389   -0.001131628    0.001620872
     10        1           0.001189787    0.002243449    0.000042248
     11        8          -0.002095214   -0.000021285   -0.000262307
     12        1           0.000272435   -0.000696945   -0.000330909
     13        8          -0.002954809   -0.003793743    0.005211237
     14        1           0.000372930    0.000682330    0.002975927
     15        8           0.017091089   -0.005213233   -0.005477619
     16        1           0.000560646    0.000800504   -0.000252181
     17        6          -0.001577791    0.007527170   -0.003317109
     18        6          -0.010609290   -0.005140243   -0.001647333
     19        6           0.001713681   -0.003608057    0.001024678
     20        8           0.004845499    0.001081756    0.000548244
     21        1          -0.000638442    0.000389684   -0.000206147
     22        1           0.001662473   -0.000770173   -0.000120207
     23        7           0.016424166    0.012718915    0.019275197
     24        1           0.000238585    0.000098275    0.000012952
     25       29          -0.017158889   -0.000615101    0.000102184
     26       17          -0.003468058    0.008893329   -0.005468026
     27        1          -0.001250514   -0.003320645   -0.010358310
     28        1          -0.006064576   -0.012545509   -0.005423887
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019275197 RMS     0.005206587
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 21:21:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.028949798 RMS     0.005414722
 Search for a local minimum.
 Step number   9 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54147D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00626  -0.00055   0.00092   0.00272   0.00326
     Eigenvalues ---    0.00460   0.00593   0.01256   0.01359   0.01391
     Eigenvalues ---    0.02573   0.02752   0.03554   0.03819   0.04454
     Eigenvalues ---    0.04499   0.04695   0.04738   0.04775   0.04875
     Eigenvalues ---    0.04974   0.05169   0.05276   0.05658   0.05904
     Eigenvalues ---    0.06048   0.06402   0.06696   0.07216   0.07893
     Eigenvalues ---    0.09950   0.11489   0.12662   0.13282   0.13407
     Eigenvalues ---    0.14153   0.14740   0.15334   0.16000   0.16365
     Eigenvalues ---    0.16960   0.17072   0.17934   0.19608   0.19861
     Eigenvalues ---    0.20535   0.21071   0.23941   0.24338   0.24614
     Eigenvalues ---    0.26851   0.29741   0.31028   0.32307   0.34413
     Eigenvalues ---    0.34879   0.35903   0.36056   0.36083   0.36335
     Eigenvalues ---    0.36542   0.36933   0.37010   0.37253   0.40228
     Eigenvalues ---    0.44718   0.45751   0.46591   0.48214   0.48290
     Eigenvalues ---    0.53740   0.54665   0.56078   0.56610   0.85108
     Eigenvalues ---    0.85734   1.99456   2.87024
 Eigenvalue     1 is  -6.26D-03 should be greater than     0.000000 Eigenvector:
                          D36       D35       R12       D33       D34
   1                    0.48525   0.47873   0.37095   0.29930   0.25843
                          R27       D27       D29       D39       D31
   1                   -0.22791   0.15280   0.13737  -0.13050   0.12107
 Eigenvalue     2 is  -5.51D-04 should be greater than     0.000000 Eigenvector:
                          D17       D16       D23       D22       D18
   1                    0.27834   0.27502   0.27131   0.26799   0.25934
                          D24       D20       D19       D21       D11
   1                    0.25231   0.24823   0.24491   0.22923  -0.19500
 RFO step:  Lambda=-1.30188420D-02 EMin=-6.26116536D-03
 Quintic linear search produced a step of  0.01459.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.698
 Iteration  1 RMS(Cart)=  0.29295736 RMS(Int)=  0.03307399
 Iteration  2 RMS(Cart)=  0.16921427 RMS(Int)=  0.00611115
 Iteration  3 RMS(Cart)=  0.01334225 RMS(Int)=  0.00029654
 Iteration  4 RMS(Cart)=  0.00003736 RMS(Int)=  0.00029611
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00029611
 ITry= 1 IFail=0 DXMaxC= 1.30D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88462   0.00007   0.00006  -0.00107  -0.00101   2.88361
    R2        2.04815   0.00014  -0.00001  -0.00153  -0.00154   2.04661
    R3        2.05275  -0.00035   0.00001  -0.00070  -0.00069   2.05206
    R4        2.04864   0.00043   0.00002  -0.00027  -0.00026   2.04838
    R5        2.87337   0.00016   0.00006  -0.01165  -0.01159   2.86178
    R6        2.76436   0.00671   0.00002   0.01695   0.01697   2.78133
    R7        2.05511   0.00037  -0.00003  -0.00221  -0.00225   2.05286
    R8        2.46191   0.00075   0.00008  -0.00432  -0.00424   2.45768
    R9        2.30934  -0.00523  -0.00007  -0.00099  -0.00105   2.30829
   R10        1.90572   0.00003   0.00000   0.00225   0.00225   1.90797
   R11        1.90563  -0.00002   0.00000   0.00249   0.00249   1.90812
   R12        4.11303  -0.00001  -0.00006  -0.30337  -0.30342   3.80960
   R13        1.81425   0.00029   0.00000   0.00051   0.00051   1.81476
   R14        2.05678   0.00035   0.00000   0.00472   0.00472   2.06150
   R15        2.31760   0.00640  -0.00003  -0.00373  -0.00376   2.31384
   R16        3.60536   0.02090   0.00105   0.10304   0.10409   3.70945
   R17        2.05301  -0.00010  -0.00002  -0.00244  -0.00246   2.05054
   R18        2.86803   0.00483   0.00004   0.00306   0.00310   2.87113
   R19        2.87001   0.00112  -0.00006   0.00289   0.00284   2.87285
   R20        2.79523  -0.00775   0.00006  -0.00980  -0.00973   2.78550
   R21        2.44461   0.00443   0.00002   0.00793   0.00795   2.45256
   R22        2.04985  -0.00017   0.00000   0.00025   0.00024   2.05009
   R23        2.05111   0.00016   0.00001  -0.00009  -0.00008   2.05103
   R24        1.81257   0.00147   0.00002   0.00135   0.00138   1.81395
   R25        1.92770  -0.00311  -0.00010  -0.01575  -0.01585   1.91185
   R26        1.92207  -0.00380  -0.00009  -0.01010  -0.01019   1.91188
   R27        4.35891   0.01079   0.00153   0.21177   0.21330   4.57220
    A1        1.94836  -0.00014   0.00001  -0.00055  -0.00054   1.94782
    A2        1.94225  -0.00055  -0.00006  -0.00553  -0.00559   1.93666
    A3        1.89821   0.00018   0.00001   0.00377   0.00378   1.90199
    A4        1.89762   0.00009   0.00000  -0.00234  -0.00235   1.89527
    A5        1.88080   0.00003   0.00000  -0.00122  -0.00123   1.87957
    A6        1.89490   0.00043   0.00003   0.00623   0.00627   1.90116
    A7        1.93735  -0.00716  -0.00032  -0.00099  -0.00131   1.93604
    A8        1.95902  -0.00466  -0.00005  -0.00823  -0.00829   1.95073
    A9        1.90648   0.00301   0.00000   0.00292   0.00289   1.90937
   A10        1.87945   0.01296   0.00016   0.00405   0.00419   1.88364
   A11        1.86379  -0.00186   0.00029   0.00676   0.00706   1.87085
   A12        1.91522  -0.00213  -0.00006  -0.00383  -0.00391   1.91131
   A13        2.08957  -0.00583   0.00001  -0.00249  -0.00248   2.08709
   A14        2.13935   0.00655  -0.00001  -0.01165  -0.01166   2.12768
   A15        2.05418  -0.00074   0.00000   0.01416   0.01416   2.06834
   A16        1.94971  -0.00849  -0.00014  -0.01428  -0.01422   1.93549
   A17        1.93028  -0.00222   0.00003   0.00050   0.00053   1.93081
   A18        1.90873   0.01892   0.00007   0.04626   0.04635   1.95509
   A19        1.85429   0.00332   0.00003   0.00230   0.00211   1.85640
   A20        1.92933  -0.00360   0.00025  -0.02051  -0.02023   1.90910
   A21        1.89018  -0.00870  -0.00025  -0.01628  -0.01686   1.87332
   A22        1.99362  -0.00125   0.00011  -0.00080  -0.00069   1.99294
   A23        2.03546   0.02895  -0.00167  -0.02624  -0.02792   2.00754
   A24        1.80863  -0.00011   0.00010   0.01577   0.01591   1.82454
   A25        1.93865  -0.00017  -0.00007  -0.00617  -0.00628   1.93237
   A26        1.88857  -0.00057  -0.00019  -0.01404  -0.01432   1.87426
   A27        2.00513  -0.00212   0.00021  -0.00536  -0.00515   1.99997
   A28        1.83601   0.00586  -0.00022   0.00996   0.00975   1.84576
   A29        1.97515  -0.00244   0.00015   0.00088   0.00101   1.97616
   A30        2.09036   0.02100  -0.00027   0.00713   0.00636   2.09672
   A31        2.05772  -0.00658   0.00030   0.00377   0.00358   2.06130
   A32        2.13116  -0.01430   0.00000  -0.00609  -0.00659   2.12457
   A33        1.94443   0.00129  -0.00005   0.01096   0.01092   1.95535
   A34        1.85456   0.00022   0.00008   0.00287   0.00295   1.85752
   A35        1.90776  -0.00073  -0.00003  -0.00121  -0.00121   1.90656
   A36        1.90847  -0.00085  -0.00002  -0.00416  -0.00420   1.90427
   A37        1.94502   0.00003   0.00001  -0.01027  -0.01026   1.93476
   A38        1.90097   0.00004   0.00000   0.00232   0.00227   1.90324
   A39        1.98370   0.00195   0.00007   0.01868   0.01875   2.00245
   A40        1.89473  -0.00190   0.00020   0.01743   0.01731   1.91204
   A41        1.92234  -0.00283   0.00011  -0.00480  -0.00500   1.91734
   A42        1.71103   0.00967   0.00073   0.08395   0.08398   1.79502
   A43        1.64652   0.00392   0.00097  -0.06540  -0.06395   1.58257
   A44        1.73502   0.00350  -0.00471   0.04539   0.04214   1.77716
   A45        1.61950   0.00377   0.00064   0.08464   0.08668   1.70618
    D1        1.08382  -0.00474   0.00006  -0.01468  -0.01462   1.06920
    D2       -3.09506   0.00364   0.00000  -0.01585  -0.01584  -3.11090
    D3       -0.96678  -0.00006  -0.00011  -0.02416  -0.02427  -0.99105
    D4       -1.03984  -0.00436   0.00008  -0.00739  -0.00731  -1.04716
    D5        1.06446   0.00401   0.00002  -0.00856  -0.00854   1.05593
    D6       -3.09044   0.00031  -0.00009  -0.01687  -0.01697  -3.10741
    D7       -3.12645  -0.00467   0.00007  -0.01411  -0.01404  -3.14049
    D8       -1.02215   0.00370   0.00001  -0.01529  -0.01526  -1.03741
    D9        1.10614   0.00001  -0.00010  -0.02359  -0.02370   1.08244
   D10       -1.13937  -0.00096  -0.00082   0.02782   0.02700  -1.11237
   D11        1.98721  -0.00214  -0.00116   0.02972   0.02855   2.01577
   D12        2.99306   0.00071  -0.00066   0.03599   0.03534   3.02840
   D13       -0.16355  -0.00047  -0.00100   0.03789   0.03690  -0.12665
   D14        0.93708  -0.00244  -0.00082   0.03488   0.03406   0.97114
   D15       -2.21952  -0.00362  -0.00116   0.03679   0.03561  -2.18391
   D16        0.28975   0.00189   0.00025  -0.10508  -0.10483   0.18492
   D17        2.35127  -0.00083   0.00021  -0.11100  -0.11086   2.24041
   D18       -1.85178  -0.00104  -0.00003  -0.10175  -0.10167  -1.95345
   D19        2.42721  -0.00116  -0.00008  -0.10880  -0.10889   2.31832
   D20       -1.79446  -0.00387  -0.00011  -0.11472  -0.11492  -1.90938
   D21        0.28568  -0.00409  -0.00036  -0.10547  -0.10573   0.17995
   D22       -1.83354   0.00268   0.00032  -0.10057  -0.10027  -1.93381
   D23        0.22798  -0.00003   0.00029  -0.10648  -0.10630   0.12168
   D24        2.30811  -0.00024   0.00005  -0.09723  -0.09711   2.21100
   D25       -0.07628  -0.00025  -0.00027   0.03947   0.03921  -0.03707
   D26        3.07960   0.00081   0.00006   0.03787   0.03792   3.11752
   D27        2.73569  -0.00471  -0.00108  -0.03839  -0.03903   2.69666
   D28       -1.91460   0.00010  -0.00032   0.04047   0.03971  -1.87489
   D29        0.58205  -0.00448  -0.00112  -0.03818  -0.03870   0.54335
   D30        2.21495   0.00032  -0.00036   0.04067   0.04004   2.25499
   D31       -1.44273  -0.00145  -0.00116  -0.02023  -0.02112  -1.46384
   D32        0.19017   0.00335  -0.00040   0.05862   0.05762   0.24779
   D33        0.04457  -0.00294   0.00024  -0.24693  -0.24684  -0.20227
   D34        3.09278  -0.00232   0.00052  -0.19063  -0.18995   2.90283
   D35       -2.15628   0.00197  -0.00161  -0.30922  -0.31222  -2.46850
   D36        2.38746  -0.00212   0.00304  -0.35797  -0.35353   2.03393
   D37        1.61422   0.00006   0.00049   0.08281   0.08333   1.69755
   D38       -1.42992  -0.00113   0.00018   0.02348   0.02373  -1.40619
   D39       -2.55090  -0.00142   0.00060   0.08302   0.08358  -2.46731
   D40        0.68814  -0.00261   0.00028   0.02369   0.02399   0.71213
   D41       -0.36700  -0.00151   0.00075   0.08817   0.08886  -0.27814
   D42        2.87204  -0.00269   0.00044   0.02884   0.02927   2.90130
   D43        0.90513   0.00049   0.00023  -0.00082  -0.00058   0.90455
   D44       -1.13959  -0.00002   0.00017  -0.00830  -0.00811  -1.14770
   D45        3.04103   0.00048   0.00017  -0.00189  -0.00174   3.03930
   D46       -1.14041   0.00217   0.00001  -0.01313  -0.01312  -1.15353
   D47        3.09805   0.00166  -0.00005  -0.02060  -0.02065   3.07740
   D48        0.99549   0.00217  -0.00005  -0.01419  -0.01427   0.98122
   D49        3.03353  -0.00214   0.00004  -0.02310  -0.02305   3.01048
   D50        0.98881  -0.00265  -0.00003  -0.03058  -0.03058   0.95823
   D51       -1.11375  -0.00214  -0.00003  -0.02416  -0.02421  -1.13796
   D52        2.78146   0.00182   0.00005   0.02076   0.02107   2.80253
   D53        0.92667  -0.00718  -0.00092  -0.08270  -0.08376   0.84290
   D54       -1.57725   0.00410  -0.00002   0.03730   0.03744  -1.53982
   D55        2.85113  -0.00490  -0.00100  -0.06616  -0.06739   2.78374
   D56        0.62526   0.00410   0.00018   0.03835   0.03870   0.66397
   D57       -1.22953  -0.00490  -0.00080  -0.06512  -0.06612  -1.29566
   D58        3.12045  -0.00116   0.00001   0.02351   0.02358  -3.13915
   D59       -0.11685   0.00149   0.00028   0.08197   0.08218  -0.03467
         Item               Value     Threshold  Converged?
 Maximum Force            0.028950     0.000450     NO 
 RMS     Force            0.005415     0.000300     NO 
 Maximum Displacement     1.303929     0.001800     NO 
 RMS     Displacement     0.440373     0.001200     NO 
 Predicted change in Energy=-9.803074D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 21:21:30 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.840692   -1.701737    0.285475
      2          6           0       -2.844330   -0.262925   -0.222753
      3          1           0       -3.670847   -1.890206    0.954993
      4          1           0       -1.916066   -1.926627    0.808621
      5          1           0       -2.939379   -2.374100   -0.559007
      6          6           0       -2.706732    0.716242    0.924277
      7          7           0       -1.741686   -0.014212   -1.165388
      8          1           0       -3.792471   -0.054937   -0.710483
      9          1           0       -1.294404   -0.879036   -1.432635
     10          1           0       -2.089077    0.401546   -2.017462
     11          8           0       -3.639075    0.780736    1.828711
     12          1           0       -4.384230    0.196660    1.667995
     13          8           0       -1.733286    1.445376    1.037463
     14          1           0        2.265488    0.224936    1.019618
     15          8           0        1.016569    0.476400   -1.567654
     16          1           0        4.580419    0.835115    0.383997
     17          6           0        2.416259    1.015515    0.283197
     18          6           0        2.120521    0.354184   -1.052305
     19          6           0        3.813494    1.602524    0.402795
     20          8           0        2.999895   -0.383237   -1.658356
     21          1           0        3.906519    2.105882    1.359300
     22          1           0        3.846970   -0.447233   -1.211392
     23          7           0        1.348229    2.011844    0.481634
     24          1           0        4.002145    2.316204   -0.392867
     25         29           0       -0.363717    1.243593   -0.401711
     26         17           0       -0.777765    3.261923   -1.670141
     27          1           0        1.621146    2.889512    0.058830
     28          1           0        1.276233    2.247616    1.462866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525939   0.000000
     3  H    1.083020   2.172156   0.000000
     4  H    1.085905   2.166405   1.761251   0.000000
     5  H    1.083956   2.139897   1.749684   1.765731   0.000000
     6  C    2.504524   1.514391   2.779215   2.761029   3.435764
     7  N    2.482048   1.471816   3.425935   2.753988   2.715002
     8  H    2.147037   1.086329   2.481293   3.054799   2.475728
     9  H    2.453517   2.060504   3.517202   2.550909   2.388385
    10  H    3.208153   2.057403   4.073035   3.665660   3.248741
    11  O    3.030126   2.435026   2.810396   3.367366   4.017930
    12  H    2.810299   2.481418   2.317822   3.367299   3.695394
    13  O    3.419965   2.396009   3.858375   3.384698   4.311818
    14  H    5.506733   5.281262   6.302228   4.707349   6.028074
    15  O    4.801754   4.154745   5.825499   4.474547   4.979181
    16  H    7.843356   7.529989   8.708433   7.071906   8.230169
    17  C    5.917686   5.437297   6.778450   5.263204   6.393876
    18  C    5.534448   5.071363   6.527364   4.995917   5.769702
    19  C    7.430350   6.942466   8.277648   6.741473   7.895561
    20  O    6.295187   6.019169   7.321157   5.712679   6.359801
    21  H    7.821504   7.327216   8.576052   7.104004   8.403359
    22  H    6.967010   6.766452   7.955688   6.283443   7.084699
    23  N    5.601449   4.821648   6.375044   5.125826   6.221175
    24  H    7.964196   7.318133   8.853554   7.380407   8.379219
    25  Cu   3.909297   2.907759   4.753783   3.731619   4.443701
    26  Cl   5.719967   4.334764   6.465732   5.861829   6.137748
    27  H    6.406164   5.473356   7.187072   6.022396   6.991832
    28  H    5.825180   5.111083   6.469399   5.295575   6.574163
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.414866   0.000000
     8  H    2.108551   2.101028   0.000000
     9  H    3.177203   1.009654   2.727816   0.000000
    10  H    3.022311   1.009735   2.195022   1.616607   0.000000
    11  O    1.300547   3.632720   2.677571   4.346113   4.164051
    12  H    1.907113   3.880150   2.463866   4.507554   4.346527
    13  O    1.221493   2.642541   3.089741   3.420072   3.247882
    14  H    4.997343   4.570436   6.306381   4.461516   5.311994
    15  O    4.486671   2.830281   4.913647   2.682542   3.138944
    16  H    7.308119   6.564371   8.490899   6.383730   7.101912
    17  C    5.171614   4.521863   6.378213   4.505821   5.095885
    18  C    5.228799   3.881384   5.936977   3.650643   4.319084
    19  C    6.600817   5.994419   7.863668   5.968045   6.491559
    20  O    6.359594   4.781400   6.866038   4.328714   5.161635
    21  H    6.771664   6.539959   8.259999   6.614698   7.089037
    22  H    6.990406   5.605595   7.665890   5.164217   6.050358
    23  N    4.279863   4.045387   5.667409   4.359486   4.544625
    24  H    7.021665   6.246537   8.153480   6.272488   6.588490
    25  Cu   2.743367   2.015955   3.679385   2.536638   2.509295
    26  Cl   4.114901   3.452098   4.583771   4.179816   3.165743
    27  H    4.919617   4.608575   6.210384   4.992680   4.926126
    28  H    4.301069   4.596893   5.976367   4.976751   5.181310
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960328   0.000000
    13  O    2.167914   2.997393   0.000000
    14  H    5.985600   6.681312   4.180907   0.000000
    15  O    5.770869   6.302087   3.909892   2.883922   0.000000
    16  H    8.345672   9.078613   6.376700   2.476942   4.079049
    17  C    6.253863   6.988193   4.239390   1.090900   2.382315
    18  C    6.454079   7.052420   4.517705   2.081006   1.224431
    19  C    7.632126   8.413077   5.585183   2.162069   3.601890
    20  O    7.588833   8.119494   5.745804   2.842670   2.163512
    21  H    7.675438   8.513338   5.687464   2.519191   4.424260
    22  H    8.172577   8.744034   6.307026   2.816080   2.998532
    23  N    5.310691   6.128901   3.182069   2.079382   2.582085
    24  H    8.104400   8.892182   5.974893   3.063412   3.698468
    25  Cu   3.989609   4.641580   1.996912   3.157619   1.962956
    26  Cl   5.156098   5.791854   3.397644   5.071438   3.315007
    27  H    5.937115   6.775352   3.780934   2.904868   2.972217
    28  H    5.142551   6.024063   3.143527   2.294848   3.519756
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.174004   0.000000
    18  C    2.888833   1.519337   0.000000
    19  C    1.085101   1.520246   2.557699   0.000000
    20  O    2.855459   2.463080   1.297839   2.975489   0.000000
    21  H    1.737874   2.137234   3.474776   1.084861   4.015461
    22  H    2.174311   2.533843   1.910028   2.609257   0.959901
    23  N    3.441115   1.474021   2.386889   2.500258   3.611644
    24  H    1.769616   2.159604   2.797300   1.085360   3.145306
    25  Cu   5.022815   2.872175   2.717676   4.269093   3.942032
    26  Cl   6.230491   4.366197   4.151714   5.303803   5.249576
    27  H    3.617123   2.048027   2.812807   2.565354   3.944688
    28  H    3.751901   2.051671   3.259447   2.824462   4.431075
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.623589   0.000000
    23  N    2.706286   3.893212   0.000000
    24  H    1.767333   2.886286   2.810811   0.000000
    25  Cu   4.698895   4.609161   2.073950   4.495701   0.000000
    26  Cl   5.697057   5.946130   3.273024   5.037197   2.419506
    27  H    2.743762   4.207330   1.011706   2.490355   2.619319
    28  H    2.636137   4.585037   1.011726   3.298340   2.678460
                   26         27         28
    26  Cl   0.000000
    27  H    2.980403   0.000000
    28  H    3.881168   1.581870   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 8.41D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.032091    2.215927   -0.272506
      2          6           0        2.720081    0.744839   -0.531427
      3          1           0        3.989019    2.340000    0.219252
      4          1           0        2.264098    2.673262    0.344115
      5          1           0        3.078943    2.738547   -1.220996
      6          6           0        2.642761   -0.028587    0.768271
      7          7           0        1.439616    0.574386   -1.236833
      8          1           0        3.519961    0.304511   -1.119996
      9          1           0        1.090963    1.461545   -1.569686
     10          1           0        1.557743   -0.008975   -2.052493
     11          8           0        3.702314   -0.137580    1.514522
     12          1           0        4.487363    0.274705    1.145811
     13          8           0        1.604888   -0.547293    1.150119
     14          1           0       -2.092017    1.362917    1.555060
     15          8           0       -1.387981    0.541218   -1.118169
     16          1           0       -4.550041    1.101405    1.397028
     17          6           0       -2.494804    0.520290    0.991317
     18          6           0       -2.347459    0.929942   -0.464313
     19          6           0       -3.920983    0.217605    1.422065
     20          8           0       -3.196980    1.725288   -1.038879
     21          1           0       -3.915774   -0.126229    2.450985
     22          1           0       -3.928465    2.001534   -0.482078
     23          7           0       -1.576266   -0.616654    1.182059
     24          1           0       -4.359375   -0.551289    0.793876
     25         29           0        0.044984   -0.297906   -0.071423
     26         17           0       -0.096437   -2.510828   -1.039404
     27          1           0       -2.054240   -1.479497    0.957134
     28          1           0       -1.364798   -0.726352    2.165337
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7706058      0.3307567      0.3003827
 Leave Link  202 at Sat Jul 31 21:21:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1576.1143442639 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       7.19%
 GePol: Cavity surface area                          =    296.215 Ang**2
 GePol: Cavity volume                                =    304.855 Ang**3
 Leave Link  301 at Sat Jul 31 21:21:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.23D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 21:21:31 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 21:21:31 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.963852   -0.264327    0.020304    0.026632 Ang= -30.91 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04757210605    
 Leave Link  401 at Sat Jul 31 21:21:34 2021, MaxMem=  4294967296 cpu:        45.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    296.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   1727    340.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for    155.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.43D-11 for   1832   1754.
 E= -2747.19350612676    
 DIIS: error= 3.15D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.19350612676     IErMin= 1 ErrMin= 3.15D-02
 ErrMax= 3.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 3.18D+00
 IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.52D-02 MaxDP=1.39D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.20D-02    CP:  1.72D+00
 E= -2744.83835192189     Delta-E=        2.355154204869 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.19350612676     IErMin= 1 ErrMin= 3.15D-02
 ErrMax= 6.97D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D+01 BMatP= 3.18D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D+00 0.126D+00
 Coeff:      0.874D+00 0.126D+00
 Gap=    -0.180 Goal=   None    Shift=    0.000
 Gap=     0.525 Goal=   None    Shift=    0.000
 RMSDP=1.81D-01 MaxDP=2.89D+01 DE= 2.36D+00 OVMax= 5.61D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.22D-02    CP:  8.52D-01  6.61D-03
 E= -2747.40479816302     Delta-E=       -2.566446241125 Rises=F Damp=F
 DIIS: error= 2.20D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.40479816302     IErMin= 3 ErrMin= 2.20D-02
 ErrMax= 2.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D+00 BMatP= 3.18D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.808D-01 0.176D+00 0.743D+00
 Coeff:      0.808D-01 0.176D+00 0.743D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=1.81D-02 MaxDP=1.92D+00 DE=-2.57D+00 OVMax= 7.38D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-02    CP:  8.87D-01  1.12D-01  1.28D+00
 E= -2747.56792803351     Delta-E=       -0.163129870489 Rises=F Damp=F
 DIIS: error= 3.16D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56792803351     IErMin= 4 ErrMin= 3.16D-03
 ErrMax= 3.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-02 BMatP= 1.55D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-02 0.134D-01 0.178D-01 0.973D+00
 Coeff:     -0.422D-02 0.134D-01 0.178D-01 0.973D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=4.74D-03 MaxDP=6.48D-01 DE=-1.63D-01 OVMax= 4.77D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-03    CP:  9.17D-01  1.35D-01  1.34D+00  1.14D+00
 E= -2747.57471224063     Delta-E=       -0.006784207128 Rises=F Damp=F
 DIIS: error= 9.99D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57471224063     IErMin= 5 ErrMin= 9.99D-04
 ErrMax= 9.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-03 BMatP= 1.65D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-02-0.274D-02 0.766D-02 0.301D+00 0.697D+00
 Coeff:     -0.284D-02-0.274D-02 0.766D-02 0.301D+00 0.697D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.16D-03 MaxDP=1.36D-01 DE=-6.78D-03 OVMax= 1.02D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.32D-04    CP:  9.12D-01  1.28D-01  1.36D+00  1.15D+00  8.94D-01
 E= -2747.57651458657     Delta-E=       -0.001802345933 Rises=F Damp=F
 DIIS: error= 7.62D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57651458657     IErMin= 6 ErrMin= 7.62D-04
 ErrMax= 7.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 6.76D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-03-0.215D-02 0.195D-01-0.561D-01 0.985D-01 0.941D+00
 Coeff:     -0.898D-03-0.215D-02 0.195D-01-0.561D-01 0.985D-01 0.941D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.12D-03 MaxDP=1.24D-01 DE=-1.80D-03 OVMax= 1.20D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  9.06D-01  1.20D-01  1.36D+00  1.11D+00  8.22D-01
                    CP:  1.26D+00
 E= -2747.57724254471     Delta-E=       -0.000727958140 Rises=F Damp=F
 DIIS: error= 4.81D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57724254471     IErMin= 7 ErrMin= 4.81D-04
 ErrMax= 4.81D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-04 BMatP= 1.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.572D-04-0.482D-03 0.550D-02-0.652D-01-0.113D+00 0.280D+00
 Coeff-Com:  0.894D+00
 Coeff:      0.572D-04-0.482D-03 0.550D-02-0.652D-01-0.113D+00 0.280D+00
 Coeff:      0.894D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.42D-04 MaxDP=7.30D-02 DE=-7.28D-04 OVMax= 1.10D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.03D-04    CP:  9.02D-01  1.18D-01  1.36D+00  1.11D+00  8.09D-01
                    CP:  1.43D+00  1.32D+00
 E= -2747.57769325672     Delta-E=       -0.000450712017 Rises=F Damp=F
 DIIS: error= 4.54D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57769325672     IErMin= 8 ErrMin= 4.54D-04
 ErrMax= 4.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-04 BMatP= 3.62D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-03 0.285D-03-0.370D-02-0.103D-02-0.533D-01-0.142D+00
 Coeff-Com:  0.306D+00 0.894D+00
 Coeff:      0.211D-03 0.285D-03-0.370D-02-0.103D-02-0.533D-01-0.142D+00
 Coeff:      0.306D+00 0.894D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=2.35D-02 DE=-4.51D-04 OVMax= 1.03D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.01D-01  1.18D-01  1.36D+00  1.11D+00  8.04D-01
                    CP:  1.53D+00  1.60D+00  1.35D+00
 E= -2747.57804932087     Delta-E=       -0.000356064147 Rises=F Damp=F
 DIIS: error= 4.16D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57804932087     IErMin= 9 ErrMin= 4.16D-04
 ErrMax= 4.16D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-04 BMatP= 2.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-04 0.283D-03-0.256D-02 0.238D-01 0.501D-01-0.114D+00
 Coeff-Com: -0.449D+00-0.263D-01 0.152D+01
 Coeff:      0.445D-04 0.283D-03-0.256D-02 0.238D-01 0.501D-01-0.114D+00
 Coeff:     -0.449D+00-0.263D-01 0.152D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.46D-04 MaxDP=3.91D-02 DE=-3.56D-04 OVMax= 1.71D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.54D-05    CP:  9.00D-01  1.18D-01  1.36D+00  1.10D+00  7.93D-01
                    CP:  1.66D+00  1.92D+00  2.19D+00  2.53D+00
 E= -2747.57855426512     Delta-E=       -0.000504944245 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57855426512     IErMin=10 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-04 BMatP= 1.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.187D-03 0.330D-02 0.124D-01 0.111D+00 0.169D+00
 Coeff-Com: -0.767D+00-0.137D+01 0.112D+01 0.172D+01
 Coeff:     -0.303D-03-0.187D-03 0.330D-02 0.124D-01 0.111D+00 0.169D+00
 Coeff:     -0.767D+00-0.137D+01 0.112D+01 0.172D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.27D-04 MaxDP=7.93D-02 DE=-5.05D-04 OVMax= 3.43D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.23D-04    CP:  8.96D-01  1.19D-01  1.36D+00  1.10D+00  7.58D-01
                    CP:  1.84D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57927388822     Delta-E=       -0.000719623108 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57927388822     IErMin=11 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-05 BMatP= 1.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-03-0.245D-03 0.199D-02-0.962D-03 0.127D-01 0.147D+00
 Coeff-Com:  0.505D-01-0.427D+00-0.583D+00 0.552D+00 0.125D+01
 Coeff:     -0.248D-03-0.245D-03 0.199D-02-0.962D-03 0.127D-01 0.147D+00
 Coeff:      0.505D-01-0.427D+00-0.583D+00 0.552D+00 0.125D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.65D-04 MaxDP=5.71D-02 DE=-7.20D-04 OVMax= 2.18D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  8.94D-01  1.20D-01  1.37D+00  1.09D+00  7.36D-01
                    CP:  1.92D+00  2.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00
 E= -2747.57952221266     Delta-E=       -0.000248324438 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57952221266     IErMin=12 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-05 BMatP= 4.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-04-0.279D-04-0.297D-03 0.181D-02-0.184D-01 0.823D-02
 Coeff-Com:  0.196D+00 0.202D+00-0.406D+00-0.281D+00 0.123D+00 0.117D+01
 Coeff:     -0.887D-04-0.279D-04-0.297D-03 0.181D-02-0.184D-01 0.823D-02
 Coeff:      0.196D+00 0.202D+00-0.406D+00-0.281D+00 0.123D+00 0.117D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.03D-04 MaxDP=2.30D-02 DE=-2.48D-04 OVMax= 1.08D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.83D-05    CP:  8.94D-01  1.21D-01  1.37D+00  1.09D+00  7.37D-01
                    CP:  1.99D+00  2.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.58D+00
 E= -2747.57958459386     Delta-E=       -0.000062381197 Rises=F Damp=F
 DIIS: error= 8.20D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57958459386     IErMin=13 ErrMin= 8.20D-05
 ErrMax= 8.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.80D-06 BMatP= 1.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04 0.557D-04-0.657D-03 0.160D-02 0.148D-02-0.243D-01
 Coeff-Com: -0.340D-01 0.557D-01 0.149D+00-0.114D+00-0.433D+00 0.299D+00
 Coeff-Com:  0.110D+01
 Coeff:      0.187D-04 0.557D-04-0.657D-03 0.160D-02 0.148D-02-0.243D-01
 Coeff:     -0.340D-01 0.557D-01 0.149D+00-0.114D+00-0.433D+00 0.299D+00
 Coeff:      0.110D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.05D-02 DE=-6.24D-05 OVMax= 8.06D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  8.93D-01  1.22D-01  1.37D+00  1.09D+00  7.36D-01
                    CP:  2.03D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.96D+00  1.58D+00
 E= -2747.57960749597     Delta-E=       -0.000022902109 Rises=F Damp=F
 DIIS: error= 6.62D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57960749597     IErMin=14 ErrMin= 6.62D-05
 ErrMax= 6.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-06 BMatP= 5.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-05 0.455D-05 0.519D-05 0.663D-04 0.668D-02 0.211D-02
 Coeff-Com: -0.636D-01-0.700D-01 0.128D+00 0.747D-01-0.123D+00-0.183D+00
 Coeff-Com:  0.306D+00 0.922D+00
 Coeff:      0.737D-05 0.455D-05 0.519D-05 0.663D-04 0.668D-02 0.211D-02
 Coeff:     -0.636D-01-0.700D-01 0.128D+00 0.747D-01-0.123D+00-0.183D+00
 Coeff:      0.306D+00 0.922D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=4.39D-03 DE=-2.29D-05 OVMax= 2.30D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  8.93D-01  1.22D-01  1.37D+00  1.09D+00  7.38D-01
                    CP:  2.04D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  2.04D+00  1.84D+00  1.63D+00
 E= -2747.57961260687     Delta-E=       -0.000005110906 Rises=F Damp=F
 DIIS: error= 5.59D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57961260687     IErMin=15 ErrMin= 5.59D-05
 ErrMax= 5.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-06 BMatP= 2.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-05-0.744D-05 0.326D-03-0.427D-03-0.829D-03 0.523D-02
 Coeff-Com:  0.656D-02-0.962D-02-0.215D-01 0.306D-01 0.119D+00-0.152D+00
 Coeff-Com: -0.417D+00 0.124D+00 0.131D+01
 Coeff:      0.629D-05-0.744D-05 0.326D-03-0.427D-03-0.829D-03 0.523D-02
 Coeff:      0.656D-02-0.962D-02-0.215D-01 0.306D-01 0.119D+00-0.152D+00
 Coeff:     -0.417D+00 0.124D+00 0.131D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.79D-05 MaxDP=5.06D-03 DE=-5.11D-06 OVMax= 2.22D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  8.93D-01  1.21D-01  1.37D+00  1.09D+00  7.40D-01
                    CP:  2.05D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.11D+00  2.21D+00  2.48D+00  1.92D+00
 E= -2747.57961762723     Delta-E=       -0.000005020356 Rises=F Damp=F
 DIIS: error= 4.56D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57961762723     IErMin=16 ErrMin= 4.56D-05
 ErrMax= 4.56D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-05-0.745D-05-0.107D-03-0.386D-03-0.979D-02-0.436D-02
 Coeff-Com:  0.880D-01 0.114D+00-0.169D+00-0.135D+00 0.148D+00 0.271D+00
 Coeff-Com: -0.385D+00-0.104D+01 0.245D+00 0.187D+01
 Coeff:     -0.541D-05-0.745D-05-0.107D-03-0.386D-03-0.979D-02-0.436D-02
 Coeff:      0.880D-01 0.114D+00-0.169D+00-0.135D+00 0.148D+00 0.271D+00
 Coeff:     -0.385D+00-0.104D+01 0.245D+00 0.187D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.99D-05 MaxDP=7.25D-03 DE=-5.02D-06 OVMax= 3.36D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  8.93D-01  1.21D-01  1.37D+00  1.09D+00  7.39D-01
                    CP:  2.05D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  2.17D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.57962336125     Delta-E=       -0.000005734015 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57962336125     IErMin=17 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05-0.328D-05-0.555D-03-0.713D-04-0.956D-02-0.117D-01
 Coeff-Com:  0.783D-01 0.124D+00-0.136D+00-0.162D+00 0.247D-01 0.364D+00
 Coeff-Com:  0.356D-01-0.843D+00-0.782D+00 0.117D+01 0.115D+01
 Coeff:     -0.126D-05-0.328D-05-0.555D-03-0.713D-04-0.956D-02-0.117D-01
 Coeff:      0.783D-01 0.124D+00-0.136D+00-0.162D+00 0.247D-01 0.364D+00
 Coeff:      0.356D-01-0.843D+00-0.782D+00 0.117D+01 0.115D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.95D-05 MaxDP=6.57D-03 DE=-5.73D-06 OVMax= 2.96D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  8.93D-01  1.22D-01  1.37D+00  1.09D+00  7.35D-01
                    CP:  2.04D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  2.22D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.46D+00
 E= -2747.57962588687     Delta-E=       -0.000002525625 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57962588687     IErMin=18 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-07 BMatP= 5.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05 0.461D-05-0.148D-03 0.364D-04-0.448D-03-0.297D-02
 Coeff-Com:  0.463D-04 0.886D-02 0.465D-02-0.170D-01-0.373D-01 0.582D-01
 Coeff-Com:  0.145D+00 0.172D-01-0.399D+00-0.176D+00 0.475D+00 0.924D+00
 Coeff:      0.222D-05 0.461D-05-0.148D-03 0.364D-04-0.448D-03-0.297D-02
 Coeff:      0.463D-04 0.886D-02 0.465D-02-0.170D-01-0.373D-01 0.582D-01
 Coeff:      0.145D+00 0.172D-01-0.399D+00-0.176D+00 0.475D+00 0.924D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=4.29D-03 DE=-2.53D-06 OVMax= 9.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.40D-06    CP:  8.93D-01  1.22D-01  1.37D+00  1.08D+00  7.32D-01
                    CP:  2.03D+00  2.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  2.22D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.39D+00
 E= -2747.57962614784     Delta-E=       -0.000000260969 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57962614784     IErMin=19 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-06-0.176D-05 0.691D-04 0.122D-03 0.171D-02 0.811D-03
 Coeff-Com: -0.151D-01-0.197D-01 0.305D-01 0.260D-01-0.177D-01-0.594D-01
 Coeff-Com:  0.228D-01 0.164D+00 0.463D-01-0.252D+00-0.858D-01 0.265D+00
 Coeff-Com:  0.892D+00
 Coeff:      0.319D-06-0.176D-05 0.691D-04 0.122D-03 0.171D-02 0.811D-03
 Coeff:     -0.151D-01-0.197D-01 0.305D-01 0.260D-01-0.177D-01-0.594D-01
 Coeff:      0.228D-01 0.164D+00 0.463D-01-0.252D+00-0.858D-01 0.265D+00
 Coeff:      0.892D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=5.53D-04 DE=-2.61D-07 OVMax= 2.14D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  8.93D-01  1.22D-01  1.37D+00  1.08D+00  7.32D-01
                    CP:  2.03D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  2.23D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.48D+00  1.46D+00
 E= -2747.57962616113     Delta-E=       -0.000000013292 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616113     IErMin=20 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 1.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06-0.165D-06 0.238D-04-0.171D-04 0.140D-03 0.379D-03
 Coeff-Com: -0.983D-03-0.227D-02 0.904D-03 0.300D-02 0.234D-02-0.725D-02
 Coeff-Com: -0.860D-02 0.899D-02 0.343D-01 0.272D-02-0.556D-01-0.800D-01
 Coeff-Com:  0.606D-01 0.104D+01
 Coeff:     -0.131D-06-0.165D-06 0.238D-04-0.171D-04 0.140D-03 0.379D-03
 Coeff:     -0.983D-03-0.227D-02 0.904D-03 0.300D-02 0.234D-02-0.725D-02
 Coeff:     -0.860D-02 0.899D-02 0.343D-01 0.272D-02-0.556D-01-0.800D-01
 Coeff:      0.606D-01 0.104D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=6.44D-04 DE=-1.33D-08 OVMax= 5.09D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57962616278     Delta-E=       -0.000000001643 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616278     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-06-0.557D-05-0.950D-05-0.157D-03-0.471D-04 0.150D-02
 Coeff-Com:  0.192D-02-0.313D-02-0.256D-02 0.187D-02 0.568D-02-0.254D-02
 Coeff-Com: -0.175D-01-0.470D-02 0.299D-01 0.779D-02-0.369D-01-0.105D+00
 Coeff-Com:  0.823D-01 0.104D+01
 Coeff:     -0.126D-06-0.557D-05-0.950D-05-0.157D-03-0.471D-04 0.150D-02
 Coeff:      0.192D-02-0.313D-02-0.256D-02 0.187D-02 0.568D-02-0.254D-02
 Coeff:     -0.175D-01-0.470D-02 0.299D-01 0.779D-02-0.369D-01-0.105D+00
 Coeff:      0.823D-01 0.104D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.36D-07 MaxDP=7.80D-05 DE=-1.64D-09 OVMax= 1.02D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.19D-07    CP:  1.00D+00
 E= -2747.57962616299     Delta-E=       -0.000000000214 Rises=F Damp=F
 DIIS: error= 2.34D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616299     IErMin=20 ErrMin= 2.34D-07
 ErrMax= 2.34D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-11 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-05 0.190D-05-0.398D-04-0.378D-04 0.376D-03 0.587D-03
 Coeff-Com: -0.666D-03-0.805D-03-0.575D-04 0.206D-02 0.125D-02-0.472D-02
 Coeff-Com: -0.782D-02 0.568D-02 0.125D-01 0.634D-02-0.374D-01-0.150D+00
 Coeff-Com:  0.208D+00 0.964D+00
 Coeff:     -0.491D-05 0.190D-05-0.398D-04-0.378D-04 0.376D-03 0.587D-03
 Coeff:     -0.666D-03-0.805D-03-0.575D-04 0.206D-02 0.125D-02-0.472D-02
 Coeff:     -0.782D-02 0.568D-02 0.125D-01 0.634D-02-0.374D-01-0.150D+00
 Coeff:      0.208D+00 0.964D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=3.74D-05 DE=-2.14D-10 OVMax= 6.47D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  9.52D-01
 E= -2747.57962616306     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616306     IErMin=20 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-11 BMatP= 6.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-05 0.353D-04-0.131D-04-0.365D-03-0.405D-03 0.829D-03
 Coeff-Com:  0.579D-03-0.613D-03-0.129D-02 0.944D-03 0.441D-02-0.640D-04
 Coeff-Com: -0.824D-02 0.373D-03 0.136D-01 0.259D-01-0.676D-01-0.313D+00
 Coeff-Com:  0.246D+00 0.110D+01
 Coeff:      0.517D-05 0.353D-04-0.131D-04-0.365D-03-0.405D-03 0.829D-03
 Coeff:      0.579D-03-0.613D-03-0.129D-02 0.944D-03 0.441D-02-0.640D-04
 Coeff:     -0.824D-02 0.373D-03 0.136D-01 0.259D-01-0.676D-01-0.313D+00
 Coeff:      0.246D+00 0.110D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=3.71D-05 DE=-7.09D-11 OVMax= 7.04D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.00D+00  7.37D-01  1.81D+00
 E= -2747.57962616308     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616308     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-11 BMatP= 3.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-05-0.194D-04 0.721D-05 0.403D-04-0.656D-04-0.472D-04
 Coeff-Com:  0.550D-04 0.137D-03-0.374D-04 0.250D-03 0.106D-02-0.301D-03
 Coeff-Com: -0.266D-02-0.309D-02 0.751D-02 0.481D-01-0.298D-01-0.351D+00
 Coeff-Com: -0.535D-01 0.138D+01
 Coeff:     -0.321D-05-0.194D-04 0.721D-05 0.403D-04-0.656D-04-0.472D-04
 Coeff:      0.550D-04 0.137D-03-0.374D-04 0.250D-03 0.106D-02-0.301D-03
 Coeff:     -0.266D-02-0.309D-02 0.751D-02 0.481D-01-0.298D-01-0.351D+00
 Coeff:     -0.535D-01 0.138D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.81D-05 DE=-1.91D-11 OVMax= 7.38D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.00D+00  7.19D-01  1.63D+00  9.41D-01
 E= -2747.57962616316     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616316     IErMin=20 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-11 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-04 0.208D-04 0.108D-03-0.383D-04-0.136D-03-0.357D-04
 Coeff-Com:  0.197D-03-0.706D-04-0.881D-03-0.567D-06 0.227D-02-0.442D-03
 Coeff-Com: -0.472D-02-0.777D-02 0.301D-01 0.146D+00-0.188D+00-0.673D+00
 Coeff-Com:  0.320D+00 0.138D+01
 Coeff:     -0.215D-04 0.208D-04 0.108D-03-0.383D-04-0.136D-03-0.357D-04
 Coeff:      0.197D-03-0.706D-04-0.881D-03-0.567D-06 0.227D-02-0.442D-03
 Coeff:     -0.472D-02-0.777D-02 0.301D-01 0.146D+00-0.188D+00-0.673D+00
 Coeff:      0.320D+00 0.138D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.62D-05 DE=-7.73D-11 OVMax= 8.73D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  1.00D+00  6.90D-01  1.82D+00  1.41D+00  1.50D+00
 E= -2747.57962616323     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 8.83D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616323     IErMin=20 ErrMin= 8.83D-08
 ErrMax= 8.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-04 0.767D-04-0.579D-04-0.695D-04 0.330D-04-0.604D-04
 Coeff-Com: -0.319D-03-0.541D-03-0.696D-04 0.105D-02 0.109D-02 0.206D-03
 Coeff-Com: -0.536D-02-0.185D-01 0.460D-01 0.182D+00-0.102D+00-0.898D+00
 Coeff-Com:  0.242D+00 0.155D+01
 Coeff:      0.569D-04 0.767D-04-0.579D-04-0.695D-04 0.330D-04-0.604D-04
 Coeff:     -0.319D-03-0.541D-03-0.696D-04 0.105D-02 0.109D-02 0.206D-03
 Coeff:     -0.536D-02-0.185D-01 0.460D-01 0.182D+00-0.102D+00-0.898D+00
 Coeff:      0.242D+00 0.155D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.63D-08 MaxDP=1.58D-05 DE=-7.00D-11 OVMax= 9.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.82D-08    CP:  1.00D+00  6.65D-01  1.94D+00  2.02D+00  1.90D+00
                    CP:  1.68D+00
 E= -2747.57962616320     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57962616323     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-12 BMatP= 4.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-04-0.261D-04 0.181D-04 0.358D-04 0.400D-04 0.114D-03
 Coeff-Com:  0.304D-03 0.141D-03-0.102D-02-0.245D-03 0.101D-02 0.363D-02
 Coeff-Com: -0.302D-02-0.364D-01 0.430D-01 0.202D+00-0.190D+00-0.336D+00
 Coeff-Com:  0.755D-01 0.124D+01
 Coeff:     -0.263D-04-0.261D-04 0.181D-04 0.358D-04 0.400D-04 0.114D-03
 Coeff:      0.304D-03 0.141D-03-0.102D-02-0.245D-03 0.101D-02 0.363D-02
 Coeff:     -0.302D-02-0.364D-01 0.430D-01 0.202D+00-0.190D+00-0.336D+00
 Coeff:      0.755D-01 0.124D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=2.29D-05 DE= 2.46D-11 OVMax= 4.16D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  7.47D-01  1.56D+00  1.95D+00  2.47D+00
                    CP:  1.66D+00  1.40D+00
 E= -2747.57962616322     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57962616323     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 1.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-04-0.218D-04-0.496D-05 0.185D-03 0.225D-03-0.603D-04
 Coeff-Com: -0.475D-03-0.332D-03 0.432D-03 0.948D-03 0.890D-03-0.686D-02
 Coeff-Com: -0.290D-01 0.143D-01 0.156D+00 0.102D+00-0.309D+00-0.414D+00
 Coeff-Com:  0.726D+00 0.758D+00
 Coeff:     -0.270D-04-0.218D-04-0.496D-05 0.185D-03 0.225D-03-0.603D-04
 Coeff:     -0.475D-03-0.332D-03 0.432D-03 0.948D-03 0.890D-03-0.686D-02
 Coeff:     -0.290D-01 0.143D-01 0.156D+00 0.102D+00-0.309D+00-0.414D+00
 Coeff:      0.726D+00 0.758D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=4.97D-06 DE=-2.27D-11 OVMax= 2.10D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.49D-09    CP:  1.00D+00  7.72D-01  1.51D+00  1.97D+00  2.61D+00
                    CP:  1.79D+00  1.56D+00  1.21D+00
 E= -2747.57962616326     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 8.21D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616326     IErMin=20 ErrMin= 8.21D-09
 ErrMax= 8.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04 0.131D-04-0.572D-04-0.944D-04-0.656D-04 0.344D-04
 Coeff-Com:  0.472D-03-0.197D-03-0.694D-03-0.873D-03 0.867D-02 0.595D-02
 Coeff-Com: -0.498D-01-0.762D-01 0.216D+00 0.367D-01-0.128D+00-0.313D+00
 Coeff-Com: -0.231D+00 0.153D+01
 Coeff:      0.147D-04 0.131D-04-0.572D-04-0.944D-04-0.656D-04 0.344D-04
 Coeff:      0.472D-03-0.197D-03-0.694D-03-0.873D-03 0.867D-02 0.595D-02
 Coeff:     -0.498D-01-0.762D-01 0.216D+00 0.367D-01-0.128D+00-0.313D+00
 Coeff:     -0.231D+00 0.153D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=7.68D-06 DE=-3.64D-11 OVMax= 1.15D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.26D-09    CP:  1.00D+00  7.38D-01  1.67D+00  2.14D+00  2.51D+00
                    CP:  1.87D+00  1.67D+00  1.22D+00  1.38D+00
 E= -2747.57962616330     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.49D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962616330     IErMin=20 ErrMin= 2.49D-09
 ErrMax= 2.49D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-14 BMatP= 2.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-05-0.184D-04-0.489D-04-0.361D-04 0.857D-04 0.226D-03
 Coeff-Com: -0.195D-03-0.537D-03-0.387D-03 0.563D-02 0.741D-02-0.280D-01
 Coeff-Com: -0.501D-01 0.845D-01 0.567D-01-0.327D-01-0.187D+00-0.125D+00
 Coeff-Com:  0.472D+00 0.798D+00
 Coeff:      0.984D-05-0.184D-04-0.489D-04-0.361D-04 0.857D-04 0.226D-03
 Coeff:     -0.195D-03-0.537D-03-0.387D-03 0.563D-02 0.741D-02-0.280D-01
 Coeff:     -0.501D-01 0.845D-01 0.567D-01-0.327D-01-0.187D+00-0.125D+00
 Coeff:      0.472D+00 0.798D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.33D-09 MaxDP=1.13D-06 DE=-3.82D-11 OVMax= 1.80D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.71D-09    CP:  1.00D+00  7.40D-01  1.65D+00  2.11D+00  2.56D+00
                    CP:  1.88D+00  1.64D+00  1.25D+00  1.37D+00  1.16D+00
 E= -2747.57962616328     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.60D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57962616330     IErMin=20 ErrMin= 1.60D-09
 ErrMax= 1.60D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-15 BMatP= 3.65D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-06 0.567D-05 0.213D-04 0.154D-04-0.785D-04 0.132D-04
 Coeff-Com:  0.981D-04 0.123D-03-0.123D-02-0.154D-06 0.799D-02 0.638D-02
 Coeff-Com: -0.415D-01 0.893D-02 0.394D-01 0.123D-01 0.889D-02-0.229D+00
 Coeff-Com:  0.220D+00 0.968D+00
 Coeff:     -0.766D-06 0.567D-05 0.213D-04 0.154D-04-0.785D-04 0.132D-04
 Coeff:      0.981D-04 0.123D-03-0.123D-02-0.154D-06 0.799D-02 0.638D-02
 Coeff:     -0.415D-01 0.893D-02 0.394D-01 0.123D-01 0.889D-02-0.229D+00
 Coeff:      0.220D+00 0.968D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.95D-09 MaxDP=3.64D-07 DE= 2.27D-11 OVMax= 7.39D-08

 Error on total polarization charges =  0.01556
 SCF Done:  E(UBHandHLYP) =  -2747.57962616     A.U. after   31 cycles
            NFock= 31  Conv=0.29D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739231461396D+03 PE=-9.659230758326D+03 EE= 2.596305326503D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Sat Jul 31 21:26:08 2021, MaxMem=  4294967296 cpu:      4365.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15386171D+03


 **** Warning!!: The largest beta MO coefficient is  0.14878404D+03

 Leave Link  801 at Sat Jul 31 21:26:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 21:26:09 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 21:26:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 21:30:32 2021, MaxMem=  4294967296 cpu:      4185.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 1.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.37D+00 6.07D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-01 7.08D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-03 3.77D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.26D-05 4.80D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-07 2.83D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-09 3.33D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.62D-11 3.10D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D-13 2.16D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-15 2.81D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-16 1.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 21:48:04 2021, MaxMem=  4294967296 cpu:     16800.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Sat Jul 31 21:48:13 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 21:48:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 21:51:43 2021, MaxMem=  4294967296 cpu:      3358.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.25693238D-01 5.59290716D+00 2.07915371D+00
 Polarizability= 1.74376766D+02-5.93667028D-01 1.48134107D+02
                -4.37232934D+00-2.30998837D+00 1.42219625D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001299303   -0.000627777   -0.000084254
      2        6          -0.001086757   -0.000106535   -0.000942742
      3        1          -0.000524758    0.000069025    0.000513190
      4        1           0.000046492   -0.000068112   -0.000075822
      5        1          -0.000359889   -0.000134443   -0.000182723
      6        6           0.002956442    0.001135468    0.000128338
      7        7          -0.002970712   -0.001239232    0.001903052
      8        1          -0.000442228   -0.000195703   -0.000322055
      9        1          -0.000589976   -0.000649473   -0.000019934
     10        1           0.000195033    0.000792160   -0.000193672
     11        8          -0.001487634    0.000381202    0.000749156
     12        1          -0.000044321    0.000062180   -0.000018268
     13        8          -0.001445801   -0.002272185    0.003393617
     14        1           0.001914761    0.001553685    0.000338722
     15        8           0.010402538   -0.008235170   -0.001822114
     16        1           0.000295396   -0.000542396   -0.001167796
     17        6          -0.001733477    0.000443186   -0.000618828
     18        6          -0.003774377    0.000605883   -0.001876327
     19        6           0.000724601   -0.001572128    0.000840401
     20        8           0.002339546   -0.000028991   -0.000020413
     21        1          -0.000562134    0.000314838   -0.000620432
     22        1           0.000011300    0.001355751    0.001029032
     23        7           0.001849389   -0.002048041    0.008782356
     24        1           0.000998173    0.000631830    0.000313166
     25       29           0.001152960    0.013011159   -0.001167759
     26       17          -0.003051278    0.003927675   -0.002953975
     27        1          -0.004391357   -0.000900051   -0.006792768
     28        1          -0.001721235   -0.005663805    0.000888852
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013011159 RMS     0.002820161
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 31 21:51:43 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.020040875 RMS     0.004012645
 Search for a local minimum.
 Step number  10 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40126D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.56D-03 DEPred=-9.80D-03 R= 5.67D-01
 TightC=F SS=  1.41D+00  RLast= 8.19D-01 DXNew= 7.1352D-01 2.4581D+00
 Trust test= 5.67D-01 RLast= 8.19D-01 DXMaxT set to 7.14D-01
 ITU=  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00034   0.00224   0.00309   0.00373   0.00451
     Eigenvalues ---    0.00777   0.01318   0.01379   0.01426   0.02106
     Eigenvalues ---    0.02503   0.02890   0.03675   0.03790   0.04146
     Eigenvalues ---    0.04388   0.04533   0.04722   0.04809   0.04844
     Eigenvalues ---    0.04985   0.05155   0.05202   0.05377   0.05682
     Eigenvalues ---    0.06043   0.06367   0.06949   0.07223   0.07493
     Eigenvalues ---    0.09629   0.12225   0.13306   0.13338   0.13682
     Eigenvalues ---    0.15053   0.15612   0.16002   0.16216   0.16502
     Eigenvalues ---    0.16832   0.17681   0.17894   0.18716   0.20105
     Eigenvalues ---    0.20758   0.21164   0.23585   0.25132   0.27479
     Eigenvalues ---    0.28751   0.30625   0.31741   0.33045   0.33659
     Eigenvalues ---    0.35252   0.35529   0.36177   0.36321   0.36343
     Eigenvalues ---    0.36600   0.36716   0.36959   0.37191   0.41519
     Eigenvalues ---    0.45118   0.47148   0.47504   0.47809   0.47908
     Eigenvalues ---    0.53322   0.54461   0.55963   0.56009   0.85196
     Eigenvalues ---    0.86216   1.53398   2.11684
 Eigenvalue     1 is  -3.35D-04 should be greater than     0.000000 Eigenvector:
                          D17       D16       D23       D22       D20
   1                   -0.28503  -0.27994  -0.27848  -0.27340  -0.25465
                          D18       D19       D24       D21       D15
   1                   -0.25333  -0.24957  -0.24678  -0.22295   0.21312
 RFO step:  Lambda=-1.07859313D-02 EMin=-3.35138967D-04
 Quintic linear search produced a step of -0.16951.
 Iteration  1 RMS(Cart)=  0.20233043 RMS(Int)=  0.02282005
 Iteration  2 RMS(Cart)=  0.05507615 RMS(Int)=  0.00104938
 Iteration  3 RMS(Cart)=  0.00159237 RMS(Int)=  0.00047019
 Iteration  4 RMS(Cart)=  0.00000111 RMS(Int)=  0.00047019
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00047019
 ITry= 1 IFail=0 DXMaxC= 8.17D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88361   0.00077   0.00017   0.00352   0.00370   2.88730
    R2        2.04661   0.00072   0.00026   0.00338   0.00364   2.05025
    R3        2.05206   0.00002   0.00012   0.00457   0.00469   2.05675
    R4        2.04838   0.00024   0.00004  -0.00017  -0.00013   2.04825
    R5        2.86178   0.00277   0.00196   0.00747   0.00943   2.87122
    R6        2.78133   0.00314  -0.00288   0.00798   0.00511   2.78644
    R7        2.05286   0.00049   0.00038   0.00235   0.00273   2.05560
    R8        2.45768   0.00162   0.00072   0.00518   0.00589   2.46357
    R9        2.30829  -0.00219   0.00018  -0.00607  -0.00589   2.30239
   R10        1.90797   0.00031  -0.00038   0.00221   0.00183   1.90980
   R11        1.90812   0.00042  -0.00042   0.00019  -0.00024   1.90789
   R12        3.80960   0.00297   0.05143  -0.02169   0.02974   3.83934
   R13        1.81476  -0.00001  -0.00009  -0.00232  -0.00240   1.81235
   R14        2.06150  -0.00116  -0.00080  -0.00254  -0.00334   2.05816
   R15        2.31384  -0.00259   0.00064  -0.00875  -0.00811   2.30573
   R16        3.70945   0.01040  -0.01764   0.17062   0.15298   3.86243
   R17        2.05054   0.00061   0.00042   0.00068   0.00109   2.05164
   R18        2.87113  -0.00218  -0.00052  -0.00304  -0.00357   2.86756
   R19        2.87285   0.00084  -0.00048   0.00204   0.00156   2.87441
   R20        2.78550  -0.00234   0.00165  -0.00882  -0.00717   2.77832
   R21        2.45256   0.00037  -0.00135   0.00841   0.00706   2.45962
   R22        2.05009  -0.00045  -0.00004  -0.00121  -0.00125   2.04884
   R23        2.05103   0.00036   0.00001   0.00034   0.00035   2.05138
   R24        1.81395   0.00041  -0.00023   0.00029   0.00006   1.81401
   R25        1.91185   0.00088   0.00269  -0.00058   0.00211   1.91396
   R26        1.91188  -0.00034   0.00173  -0.00492  -0.00320   1.90869
   R27        4.57220   0.00535  -0.03616   0.04471   0.00856   4.58076
    A1        1.94782  -0.00032   0.00009   0.01202   0.01211   1.95993
    A2        1.93666   0.00013   0.00095  -0.00503  -0.00410   1.93256
    A3        1.90199   0.00003  -0.00064  -0.00022  -0.00086   1.90113
    A4        1.89527   0.00007   0.00040   0.00610   0.00647   1.90174
    A5        1.87957   0.00004   0.00021  -0.01181  -0.01158   1.86799
    A6        1.90116   0.00005  -0.00106  -0.00155  -0.00263   1.89853
    A7        1.93604  -0.00386   0.00022   0.01426   0.01449   1.95053
    A8        1.95073  -0.00122   0.00140  -0.01131  -0.01004   1.94069
    A9        1.90937   0.00122  -0.00049   0.00281   0.00228   1.91166
   A10        1.88364   0.00538  -0.00071   0.01272   0.01203   1.89567
   A11        1.87085   0.00016  -0.00120  -0.00984  -0.01101   1.85984
   A12        1.91131  -0.00161   0.00066  -0.00877  -0.00810   1.90321
   A13        2.08709  -0.00207   0.00042  -0.00269  -0.00235   2.08473
   A14        2.12768   0.00392   0.00198   0.00757   0.00946   2.13714
   A15        2.06834  -0.00186  -0.00240  -0.00460  -0.00709   2.06125
   A16        1.93549  -0.00373   0.00241  -0.02064  -0.01820   1.91730
   A17        1.93081  -0.00026  -0.00009   0.00160   0.00134   1.93215
   A18        1.95509   0.00698  -0.00786   0.03312   0.02523   1.98031
   A19        1.85640   0.00106  -0.00036   0.00021  -0.00015   1.85625
   A20        1.90910  -0.00015   0.00343  -0.01264  -0.00908   1.90002
   A21        1.87332  -0.00422   0.00286  -0.00293  -0.00019   1.87313
   A22        1.99294   0.00004   0.00012   0.00146   0.00158   1.99451
   A23        2.00754  -0.00698   0.00473  -0.02947  -0.02474   1.98280
   A24        1.82454   0.00193  -0.00270   0.00634   0.00359   1.82813
   A25        1.93237  -0.00154   0.00106  -0.01761  -0.01654   1.91583
   A26        1.87426  -0.00484   0.00243  -0.00372  -0.00133   1.87293
   A27        1.99997  -0.00164   0.00087  -0.00243  -0.00163   1.99834
   A28        1.84576  -0.00370  -0.00165   0.01538   0.01370   1.85946
   A29        1.97616   0.00895  -0.00017   0.00321   0.00300   1.97917
   A30        2.09672  -0.00420  -0.00108   0.01773   0.01673   2.11345
   A31        2.06130   0.00702  -0.00061   0.01478   0.01426   2.07556
   A32        2.12457  -0.00282   0.00112  -0.03234  -0.03114   2.09343
   A33        1.95535  -0.00054  -0.00185  -0.00256  -0.00441   1.95094
   A34        1.85752   0.00084  -0.00050   0.00679   0.00629   1.86381
   A35        1.90656  -0.00069   0.00020  -0.00222  -0.00201   1.90454
   A36        1.90427  -0.00056   0.00071  -0.00257  -0.00185   1.90242
   A37        1.93476   0.00159   0.00174   0.00462   0.00636   1.94112
   A38        1.90324  -0.00069  -0.00039  -0.00411  -0.00448   1.89876
   A39        2.00245  -0.00283  -0.00318  -0.01556  -0.01873   1.98371
   A40        1.91204   0.00460  -0.00293   0.01656   0.01334   1.92537
   A41        1.91734  -0.00292   0.00085   0.00623   0.00679   1.92413
   A42        1.79502   0.00408  -0.01424   0.07167   0.05684   1.85185
   A43        1.58257   0.01284   0.01084   0.05674   0.06749   1.65007
   A44        1.77716  -0.00243  -0.00714  -0.06277  -0.07195   1.70521
   A45        1.70618   0.00203  -0.01469   0.09705   0.08508   1.79127
    D1        1.06920  -0.00167   0.00248   0.03953   0.04205   1.11125
    D2       -3.11090   0.00169   0.00268   0.05786   0.06054  -3.05035
    D3       -0.99105  -0.00030   0.00411   0.04128   0.04539  -0.94566
    D4       -1.04716  -0.00163   0.00124   0.02696   0.02823  -1.01893
    D5        1.05593   0.00174   0.00145   0.04529   0.04673   1.10265
    D6       -3.10741  -0.00026   0.00288   0.02872   0.03157  -3.07584
    D7       -3.14049  -0.00179   0.00238   0.03213   0.03453  -3.10596
    D8       -1.03741   0.00157   0.00259   0.05046   0.05303  -0.98438
    D9        1.08244  -0.00042   0.00402   0.03388   0.03787   1.12032
   D10       -1.11237  -0.00059  -0.00458   0.16885   0.16434  -0.94803
   D11        2.01577  -0.00159  -0.00484   0.19420   0.18948   2.20525
   D12        3.02840  -0.00021  -0.00599   0.16548   0.15938  -3.09540
   D13       -0.12665  -0.00121  -0.00625   0.19083   0.18453   0.05787
   D14        0.97114  -0.00121  -0.00577   0.17436   0.16854   1.13968
   D15       -2.18391  -0.00221  -0.00604   0.19970   0.19368  -1.99023
   D16        0.18492   0.00052   0.01777  -0.30445  -0.28668  -0.10176
   D17        2.24041  -0.00066   0.01879  -0.31611  -0.29729   1.94312
   D18       -1.95345  -0.00155   0.01723  -0.29674  -0.27942  -2.23287
   D19        2.31832  -0.00144   0.01846  -0.28521  -0.26680   2.05152
   D20       -1.90938  -0.00262   0.01948  -0.29687  -0.27741  -2.18678
   D21        0.17995  -0.00351   0.01792  -0.27750  -0.25954  -0.07959
   D22       -1.93381   0.00088   0.01700  -0.29454  -0.27762  -2.21143
   D23        0.12168  -0.00030   0.01802  -0.30621  -0.28823  -0.16655
   D24        2.21100  -0.00119   0.01646  -0.28684  -0.27036   1.94065
   D25       -0.03707  -0.00054  -0.00665   0.06205   0.05532   0.01824
   D26        3.11752   0.00038  -0.00643   0.03747   0.03114  -3.13453
   D27        2.69666  -0.00405   0.00662   0.02061   0.02817   2.72483
   D28       -1.87489   0.00066  -0.00673   0.12933   0.12158  -1.75331
   D29        0.54335  -0.00397   0.00656   0.03328   0.04079   0.58415
   D30        2.25499   0.00074  -0.00679   0.14200   0.13421   2.38920
   D31       -1.46384  -0.00289   0.00358   0.04102   0.04565  -1.41820
   D32        0.24779   0.00182  -0.00977   0.14975   0.13906   0.38685
   D33       -0.20227   0.01999   0.04184   0.08312   0.12503  -0.07724
   D34        2.90283   0.02004   0.03220   0.08777   0.11990   3.02273
   D35       -2.46850   0.00560   0.05292  -0.13896  -0.08373  -2.55223
   D36        2.03393   0.00615   0.05993  -0.08759  -0.02997   2.00396
   D37        1.69755   0.00415  -0.01412   0.03237   0.01828   1.71583
   D38       -1.40619   0.00389  -0.00402   0.02649   0.02247  -1.38372
   D39       -2.46731   0.00262  -0.01417   0.01345  -0.00073  -2.46804
   D40        0.71213   0.00236  -0.00407   0.00756   0.00347   0.71560
   D41       -0.27814   0.01023  -0.01506   0.02767   0.01262  -0.26552
   D42        2.90130   0.00998  -0.00496   0.02179   0.01682   2.91812
   D43        0.90455   0.00078   0.00010   0.00625   0.00636   0.91091
   D44       -1.14770   0.00043   0.00137   0.00104   0.00242  -1.14528
   D45        3.03930   0.00065   0.00029   0.00491   0.00521   3.04451
   D46       -1.15353   0.00050   0.00222   0.01236   0.01457  -1.13896
   D47        3.07740   0.00014   0.00350   0.00715   0.01063   3.08803
   D48        0.98122   0.00037   0.00242   0.01101   0.01342   0.99464
   D49        3.01048  -0.00037   0.00391  -0.00906  -0.00514   3.00535
   D50        0.95823  -0.00072   0.00518  -0.01427  -0.00907   0.94915
   D51       -1.13796  -0.00050   0.00410  -0.01040  -0.00629  -1.14424
   D52        2.80253   0.00429  -0.00357   0.00321  -0.00021   2.80232
   D53        0.84290  -0.00147   0.01420  -0.09417  -0.08014   0.76276
   D54       -1.53982   0.00277  -0.00635   0.01565   0.00944  -1.53037
   D55        2.78374  -0.00299   0.01142  -0.08173  -0.07049   2.71325
   D56        0.66397   0.00389  -0.00656   0.02605   0.01968   0.68365
   D57       -1.29566  -0.00186   0.01121  -0.07133  -0.06025  -1.35591
   D58       -3.13915  -0.00046  -0.00400  -0.00733  -0.01136   3.13268
   D59       -0.03467  -0.00044  -0.01393  -0.00148  -0.01538  -0.05004
         Item               Value     Threshold  Converged?
 Maximum Force            0.020041     0.000450     NO 
 RMS     Force            0.004013     0.000300     NO 
 Maximum Displacement     0.817448     0.001800     NO 
 RMS     Displacement     0.237124     0.001200     NO 
 Predicted change in Energy=-5.647167D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 21:51:43 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.187288   -1.641000    0.156522
      2          6           0       -2.877340   -0.185699   -0.190600
      3          1           0       -4.077555   -1.737424    0.769089
      4          1           0       -2.348641   -2.099953    0.676733
      5          1           0       -3.371712   -2.189443   -0.760000
      6          6           0       -2.558605    0.633331    1.048804
      7          7           0       -1.738972   -0.090883   -1.122982
      8          1           0       -3.750788    0.272760   -0.649030
      9          1           0       -1.335806   -1.006407   -1.266630
     10          1           0       -2.045986    0.230012   -2.029669
     11          8           0       -3.406366    0.653793    2.038970
     12          1           0       -4.186987    0.114008    1.900936
     13          8           0       -1.537461    1.289568    1.153938
     14          1           0        2.435328    0.258116    1.032453
     15          8           0        1.195197    0.281428   -1.586716
     16          1           0        4.662540    1.078181    0.383107
     17          6           0        2.493821    1.034406    0.270771
     18          6           0        2.287112    0.303095   -1.042663
     19          6           0        3.822620    1.766100    0.382904
     20          8           0        3.272575   -0.353654   -1.582701
     21          1           0        3.853789    2.298665    1.326776
     22          1           0        4.097308   -0.278730   -1.097245
     23          7           0        1.327465    1.911458    0.449533
     24          1           0        3.947622    2.479708   -0.425519
     25         29           0       -0.281618    1.177302   -0.494016
     26         17           0       -0.885109    3.076034   -1.874797
     27          1           0        1.487166    2.804923    0.000064
     28          1           0        1.187822    2.111866    1.429587
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527895   0.000000
     3  H    1.084947   2.183889   0.000000
     4  H    1.088387   2.167062   1.768926   0.000000
     5  H    1.083888   2.140937   1.743745   1.766036   0.000000
     6  C    2.522695   1.519383   2.829475   2.766471   3.449778
     7  N    2.477420   1.474519   3.429285   2.765326   2.683570
     8  H    2.151493   1.087774   2.481668   3.058337   2.493683
     9  H    2.419928   2.051275   3.492237   2.449149   2.408559
    10  H    3.095591   2.060616   3.978834   3.583985   3.037001
    11  O    2.976186   2.440409   2.789447   3.249244   3.989915
    12  H    2.668789   2.485865   2.172753   3.127269   3.612636
    13  O    3.507848   2.404053   3.970248   3.517753   4.373917
    14  H    5.998976   5.469669   6.816831   5.345408   6.551729
    15  O    5.093210   4.330463   6.117802   4.832491   5.257882
    16  H    8.310541   7.666572   9.190532   7.703468   8.748329
    17  C    6.280593   5.527285   7.149429   5.782598   6.772013
    18  C    5.931830   5.257042   6.924965   5.497378   6.189906
    19  C    7.797333   7.001992   8.650815   7.288153   8.289208
    20  O    6.812634   6.307742   7.840290   6.304972   6.942154
    21  H    8.152744   7.333662   8.916684   7.631549   8.758174
    22  H    7.516186   7.033944   8.511132   6.929221   7.716917
    23  N    5.752287   4.742175   6.529218   5.445805   6.353158
    24  H    8.259900   7.330736   9.144110   7.863280   8.688239
    25  Cu   4.099871   2.947474   4.949768   4.047670   4.577597
    26  Cl   5.628205   4.176650   6.352262   5.953408   5.928846
    27  H    6.453002   5.294250   7.224295   6.263314   7.009286
    28  H    5.903075   4.942606   6.555722   5.550926   6.639646
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.431654   0.000000
     8  H    2.105695   2.098635   0.000000
     9  H    3.089533   1.010624   2.801755   0.000000
    10  H    3.146814   1.009610   2.194160   1.617194   0.000000
    11  O    1.303666   3.651395   2.736632   4.239159   4.310921
    12  H    1.909831   3.896003   2.591872   4.406590   4.477388
    13  O    1.218374   2.670321   3.030414   3.342352   3.393613
    14  H    5.008036   4.710890   6.410587   4.594155   5.427666
    15  O    4.600091   2.993830   5.034094   2.857789   3.271715
    16  H    7.265397   6.679399   8.514581   6.561044   7.179499
    17  C    5.127690   4.596233   6.357772   4.603755   5.152564
    18  C    5.288125   4.046112   6.050793   3.858820   4.444689
    19  C    6.515108   6.053709   7.787905   6.084170   6.528446
    20  O    6.473146   5.039444   7.112788   4.665101   5.369128
    21  H    6.630943   6.556694   8.114043   6.676912   7.095942
    22  H    7.052557   5.839359   7.880205   5.484244   6.234444
    23  N    4.134522   3.985625   5.448011   4.307222   4.511526
    24  H    6.921975   6.279470   8.011622   6.385537   6.599831
    25  Cu   2.803724   2.031692   3.588504   2.544962   2.523605
    26  Cl   4.161110   3.365067   4.192012   4.152026   3.077574
    27  H    4.709983   4.478269   5.854002   4.909168   4.820078
    28  H    4.045588   4.464733   5.665053   4.833416   5.095620
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959057   0.000000
    13  O    2.163399   2.993315   0.000000
    14  H    5.940962   6.680576   4.106301   0.000000
    15  O    5.870149   6.415580   3.999369   2.898019   0.000000
    16  H    8.247984   9.030370   6.251310   2.460616   4.066631
    17  C    6.171191   6.938138   4.134770   1.089131   2.388233
    18  C    6.483451   7.114386   4.519463   2.080888   1.220140
    19  C    7.499202   8.317911   5.436180   2.149537   3.603749
    20  O    7.664183   8.246181   5.772852   2.813232   2.172290
    21  H    7.478147   8.352034   5.487598   2.502498   4.430101
    22  H    8.185998   8.818893   6.267217   2.754268   2.995931
    23  N    5.149484   5.978844   3.015084   2.073812   2.611667
    24  H    7.967987   8.785260   5.830716   3.057480   3.708996
    25  Cu   4.056369   4.703010   2.074970   3.249124   2.043910
    26  Cl   5.248005   5.825132   3.576348   5.236227   3.495781
    27  H    5.721115   6.561277   3.574367   2.907071   2.995187
    28  H    4.858384   5.753450   2.859952   2.269444   3.528263
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.172068   0.000000
    18  C    2.876845   1.517449   0.000000
    19  C    1.085679   1.521072   2.555467   0.000000
    20  O    2.801171   2.443057   1.301575   2.942705   0.000000
    21  H    1.741887   2.136121   3.471457   1.084201   3.979656
    22  H    2.086177   2.483337   1.902185   2.539217   0.959930
    23  N    3.438240   1.470225   2.394661   2.500274   3.611670
    24  H    1.768972   2.165007   2.806386   1.085545   3.134119
    25  Cu   5.022337   2.882426   2.768325   4.237976   4.020118
    26  Cl   6.313950   4.493203   4.294720   5.382922   5.397631
    27  H    3.634743   2.054596   2.826011   2.584582   3.958464
    28  H    3.773233   2.051684   3.254552   2.856092   4.415752
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.546568   0.000000
    23  N    2.702184   3.855058   0.000000
    24  H    1.764119   2.842992   2.820257   0.000000
    25  Cu   4.655570   4.653913   2.004599   4.425768   0.000000
    26  Cl   5.771614   6.056691   3.413830   5.080483   2.424035
    27  H    2.759957   4.186388   1.012821   2.518080   2.453949
    28  H    2.674480   4.534858   1.010034   3.345627   2.594786
                   26         27         28
    26  Cl   0.000000
    27  H    3.035836   0.000000
    28  H    4.018161   1.616623   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.76D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.392219    1.871677   -0.794420
      2          6           0        2.792066    0.484372   -0.571563
      3          1           0        4.382531    1.966143   -0.361444
      4          1           0        2.747883    2.642045   -0.374953
      5          1           0        3.493833    2.043791   -1.859720
      6          6           0        2.574829    0.195137    0.904132
      7          7           0        1.503332    0.341992   -1.273773
      8          1           0        3.481449   -0.273178   -0.937789
      9          1           0        1.235039    1.226936   -1.681515
     10          1           0        1.584334   -0.310960   -2.039544
     11          8           0        3.573469    0.312114    1.733937
     12          1           0        4.393233    0.598148    1.326553
     13          8           0        1.496892   -0.157244    1.349458
     14          1           0       -2.210568    1.608029    1.333252
     15          8           0       -1.487098    0.479571   -1.236123
     16          1           0       -4.621818    1.121247    1.273711
     17          6           0       -2.531745    0.660015    0.903926
     18          6           0       -2.450853    0.868621   -0.596938
     19          6           0       -3.919058    0.306320    1.417659
     20          8           0       -3.397913    1.512624   -1.215353
     21          1           0       -3.864491    0.124734    2.485152
     22          1           0       -4.121833    1.776383   -0.642782
     23          7           0       -1.510638   -0.342001    1.242842
     24          1           0       -4.303038   -0.584600    0.930598
     25         29           0       -0.002028   -0.313083   -0.076885
     26         17           0        0.024002   -2.637307   -0.764814
     27          1           0       -1.892338   -1.276157    1.156437
     28          1           0       -1.229854   -0.242249    2.207922
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7654131      0.3147170      0.2957653
 Leave Link  202 at Sat Jul 31 21:51:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1561.6466740022 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2194
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.42D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    296.345 Ang**2
 GePol: Cavity volume                                =    304.831 Ang**3
 Leave Link  301 at Sat Jul 31 21:51:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.47D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.51D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 21:51:44 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 21:51:45 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996619    0.082019    0.004568   -0.001416 Ang=   9.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04309280347    
 Leave Link  401 at Sat Jul 31 21:51:47 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14440908.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2156.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.42D-15 for   1514    264.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2178.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.78D-13 for   1779   1749.
 E= -2747.48038289160    
 DIIS: error= 1.89D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48038289160     IErMin= 1 ErrMin= 1.89D-02
 ErrMax= 1.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.13D-01 MaxDP=1.87D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.07D-02    CP:  1.72D+00
 E= -2745.97012276870     Delta-E=        1.510260122892 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.33D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.48038289160     IErMin= 1 ErrMin= 1.89D-02
 ErrMax= 5.33D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D+01 BMatP= 1.03D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D+00 0.638D-01
 Coeff:      0.936D+00 0.638D-01
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.393 Goal=   None    Shift=    0.000
 RMSDP=1.83D-01 MaxDP=2.47D+01 DE= 1.51D+00 OVMax= 3.52D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.19D-02    CP:  7.39D-01  2.78D-02
 E= -2747.55976346387     Delta-E=       -1.589640695162 Rises=F Damp=F
 DIIS: error= 7.87D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.55976346387     IErMin= 3 ErrMin= 7.87D-03
 ErrMax= 7.87D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-01 BMatP= 1.03D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-01 0.946D-01 0.881D+00
 Coeff:      0.248D-01 0.946D-01 0.881D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.09D-02 MaxDP=1.63D+00 DE=-1.59D+00 OVMax= 2.57D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.71D-03    CP:  8.31D-01  7.35D-02  8.42D-01
 E= -2747.58257437849     Delta-E=       -0.022810914626 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58257437849     IErMin= 4 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-03 BMatP= 2.12D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-02 0.458D-02 0.148D+00 0.854D+00
 Coeff:     -0.714D-02 0.458D-02 0.148D+00 0.854D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.80D-04 MaxDP=8.90D-02 DE=-2.28D-02 OVMax= 9.21D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.45D-04    CP:  8.34D-01  6.98D-02  8.50D-01  1.01D+00
 E= -2747.58346009850     Delta-E=       -0.000885720011 Rises=F Damp=F
 DIIS: error= 4.40D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58346009850     IErMin= 5 ErrMin= 4.40D-04
 ErrMax= 4.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-03 BMatP= 6.39D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-02-0.335D-02 0.318D-01 0.329D+00 0.646D+00
 Coeff:     -0.357D-02-0.335D-02 0.318D-01 0.329D+00 0.646D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.65D-04 MaxDP=3.82D-02 DE=-8.86D-04 OVMax= 3.96D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  8.35D-01  6.85D-02  8.50D-01  1.01D+00  9.71D-01
 E= -2747.58377606830     Delta-E=       -0.000315969794 Rises=F Damp=F
 DIIS: error= 3.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58377606830     IErMin= 6 ErrMin= 3.82D-04
 ErrMax= 3.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-04 BMatP= 1.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-03-0.150D-02 0.583D-02 0.570D-02 0.180D+00 0.811D+00
 Coeff:     -0.988D-03-0.150D-02 0.583D-02 0.570D-02 0.180D+00 0.811D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.14D-04 MaxDP=6.28D-02 DE=-3.16D-04 OVMax= 4.89D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  8.32D-01  6.76D-02  8.58D-01  9.89D-01  8.89D-01
                    CP:  1.19D+00
 E= -2747.58387591248     Delta-E=       -0.000099844179 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58387591248     IErMin= 6 ErrMin= 3.82D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.31D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03 0.186D-04-0.303D-02-0.670D-01-0.623D-01 0.330D+00
 Coeff-Com:  0.803D+00
 Coeff:      0.192D-03 0.186D-04-0.303D-02-0.670D-01-0.623D-01 0.330D+00
 Coeff:      0.803D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=2.16D-02 DE=-9.98D-05 OVMax= 5.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.44D-05    CP:  8.30D-01  6.69D-02  8.61D-01  9.80D-01  8.81D-01
                    CP:  1.44D+00  1.55D+00
 E= -2747.58395194086     Delta-E=       -0.000076028388 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58395194086     IErMin= 8 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-05 BMatP= 6.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03 0.264D-03-0.359D-02-0.511D-03-0.476D-01-0.199D+00
 Coeff-Com:  0.122D+00 0.113D+01
 Coeff:      0.279D-03 0.264D-03-0.359D-02-0.511D-03-0.476D-01-0.199D+00
 Coeff:      0.122D+00 0.113D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.62D-02 DE=-7.60D-05 OVMax= 6.65D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.21D-05    CP:  8.30D-01  6.66D-02  8.61D-01  9.79D-01  9.00D-01
                    CP:  1.68D+00  2.07D+00  2.17D+00
 E= -2747.58403336596     Delta-E=       -0.000081425096 Rises=F Damp=F
 DIIS: error= 3.18D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58403336596     IErMin= 9 ErrMin= 3.18D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-05 BMatP= 3.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-04 0.173D-03 0.159D-02 0.371D-01 0.263D-01-0.244D+00
 Coeff-Com: -0.520D+00 0.138D+00 0.156D+01
 Coeff:      0.548D-04 0.173D-03 0.159D-02 0.371D-01 0.263D-01-0.244D+00
 Coeff:     -0.520D+00 0.138D+00 0.156D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=3.11D-02 DE=-8.14D-05 OVMax= 1.10D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.71D-05    CP:  8.30D-01  6.61D-02  8.62D-01  9.73D-01  9.27D-01
                    CP:  2.08D+00  2.94D+00  3.00D+00  2.57D+00
 E= -2747.58414754205     Delta-E=       -0.000114176092 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58414754205     IErMin=10 ErrMin= 2.51D-04
 ErrMax= 2.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-05 BMatP= 2.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-03-0.322D-03 0.484D-02 0.211D-01 0.829D-01 0.150D+00
 Coeff-Com: -0.450D+00-0.164D+01 0.990D+00 0.184D+01
 Coeff:     -0.338D-03-0.322D-03 0.484D-02 0.211D-01 0.829D-01 0.150D+00
 Coeff:     -0.450D+00-0.164D+01 0.990D+00 0.184D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.49D-04 MaxDP=6.35D-02 DE=-1.14D-04 OVMax= 2.02D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.73D-04    CP:  8.30D-01  6.52D-02  8.63D-01  9.61D-01  9.93D-01
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58429445543     Delta-E=       -0.000146913379 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58429445543     IErMin=11 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-06 BMatP= 1.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-03-0.191D-03-0.335D-03-0.506D-02 0.196D-01 0.168D+00
 Coeff-Com:  0.176D+00-0.593D+00-0.407D+00 0.405D+00 0.124D+01
 Coeff:     -0.212D-03-0.191D-03-0.335D-03-0.506D-02 0.196D-01 0.168D+00
 Coeff:      0.176D+00-0.593D+00-0.407D+00 0.405D+00 0.124D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=3.01D-02 DE=-1.47D-04 OVMax= 1.07D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  8.31D-01  6.48D-02  8.62D-01  9.56D-01  1.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2747.58433070799     Delta-E=       -0.000036252554 Rises=F Damp=F
 DIIS: error= 4.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58433070799     IErMin=12 ErrMin= 4.67D-05
 ErrMax= 4.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-06 BMatP= 6.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.216D-04-0.237D-02-0.404D-02-0.131D-01 0.201D-01
 Coeff-Com:  0.206D+00 0.230D+00-0.393D+00-0.430D+00 0.352D+00 0.103D+01
 Coeff:     -0.211D-04 0.216D-04-0.237D-02-0.404D-02-0.131D-01 0.201D-01
 Coeff:      0.206D+00 0.230D+00-0.393D+00-0.430D+00 0.352D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.15D-05 MaxDP=8.67D-03 DE=-3.63D-05 OVMax= 4.57D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.38D-05    CP:  8.31D-01  6.49D-02  8.61D-01  9.57D-01  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  1.39D+00
 E= -2747.58433700663     Delta-E=       -0.000006298641 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58433700663     IErMin=13 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.49D-07 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04 0.300D-04-0.741D-03 0.103D-02-0.241D-02-0.171D-01
 Coeff-Com: -0.174D-01 0.701D-01 0.487D-01-0.846D-01-0.202D+00 0.181D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.328D-04 0.300D-04-0.741D-03 0.103D-02-0.241D-02-0.171D-01
 Coeff:     -0.174D-01 0.701D-01 0.487D-01-0.846D-01-0.202D+00 0.181D+00
 Coeff:      0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.43D-03 DE=-6.30D-06 OVMax= 1.73D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.18D-06    CP:  8.31D-01  6.49D-02  8.61D-01  9.57D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.51D+00  1.54D+00
 E= -2747.58433799331     Delta-E=       -0.000000986688 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58433799331     IErMin=14 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 4.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.639D-06 0.236D-03 0.549D-03 0.254D-02 0.102D-02
 Coeff-Com: -0.331D-01-0.505D-01 0.626D-01 0.729D-01-0.662D-01-0.134D+00
 Coeff-Com:  0.177D+00 0.968D+00
 Coeff:      0.409D-05-0.639D-06 0.236D-03 0.549D-03 0.254D-02 0.102D-02
 Coeff:     -0.331D-01-0.505D-01 0.626D-01 0.729D-01-0.662D-01-0.134D+00
 Coeff:      0.177D+00 0.968D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.11D-06 MaxDP=1.00D-03 DE=-9.87D-07 OVMax= 4.28D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.41D-06    CP:  8.31D-01  6.49D-02  8.61D-01  9.58D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.53D+00  1.72D+00  1.50D+00
 E= -2747.58433825600     Delta-E=       -0.000000262687 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58433825600     IErMin=15 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.81D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-05-0.560D-05 0.305D-03-0.255D-03 0.372D-03 0.228D-02
 Coeff-Com:  0.411D-02-0.134D-01-0.828D-02 0.210D-01 0.555D-01-0.765D-01
 Coeff-Com: -0.357D+00 0.821D-01 0.129D+01
 Coeff:     -0.591D-05-0.560D-05 0.305D-03-0.255D-03 0.372D-03 0.228D-02
 Coeff:      0.411D-02-0.134D-01-0.828D-02 0.210D-01 0.555D-01-0.765D-01
 Coeff:     -0.357D+00 0.821D-01 0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.75D-06 MaxDP=7.58D-04 DE=-2.63D-07 OVMax= 3.85D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  8.31D-01  6.48D-02  8.61D-01  9.58D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.54D+00  1.90D+00  2.06D+00  2.26D+00
 E= -2747.58433853390     Delta-E=       -0.000000277903 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58433853390     IErMin=16 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-08 BMatP= 9.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-06 0.295D-05-0.564D-03-0.477D-03-0.379D-02-0.468D-02
 Coeff-Com:  0.455D-01 0.874D-01-0.802D-01-0.126D+00 0.543D-01 0.227D+00
 Coeff-Com: -0.322D-01-0.133D+01-0.535D+00 0.270D+01
 Coeff:     -0.350D-06 0.295D-05-0.564D-03-0.477D-03-0.379D-02-0.468D-02
 Coeff:      0.455D-01 0.874D-01-0.802D-01-0.126D+00 0.543D-01 0.227D+00
 Coeff:     -0.322D-01-0.133D+01-0.535D+00 0.270D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.57D-03 DE=-2.78D-07 OVMax= 1.02D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.61D-06    CP:  8.31D-01  6.48D-02  8.61D-01  9.58D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.57D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58433899854     Delta-E=       -0.000000464639 Rises=F Damp=F
 DIIS: error= 6.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58433899854     IErMin=17 ErrMin= 6.72D-06
 ErrMax= 6.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-08 BMatP= 6.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-05 0.371D-05-0.391D-03-0.241D-03-0.133D-02-0.921D-03
 Coeff-Com:  0.127D-01 0.269D-01-0.262D-01-0.449D-01-0.479D-02 0.122D+00
 Coeff-Com:  0.227D+00-0.406D+00-0.870D+00 0.606D+00 0.136D+01
 Coeff:      0.284D-05 0.371D-05-0.391D-03-0.241D-03-0.133D-02-0.921D-03
 Coeff:      0.127D-01 0.269D-01-0.262D-01-0.449D-01-0.479D-02 0.122D+00
 Coeff:      0.227D+00-0.406D+00-0.870D+00 0.606D+00 0.136D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.77D-03 DE=-4.65D-07 OVMax= 7.05D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.85D-06    CP:  8.31D-01  6.48D-02  8.60D-01  9.57D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.61D+00  2.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.58433914357     Delta-E=       -0.000000145023 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58433914357     IErMin=18 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.66D-09 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-05 0.105D-05-0.605D-05 0.590D-04 0.496D-03 0.497D-03
 Coeff-Com: -0.895D-02-0.137D-01 0.137D-01 0.180D-01-0.240D-01-0.852D-02
 Coeff-Com:  0.143D+00 0.231D+00-0.338D+00-0.566D+00 0.806D+00 0.745D+00
 Coeff:      0.140D-05 0.105D-05-0.605D-05 0.590D-04 0.496D-03 0.497D-03
 Coeff:     -0.895D-02-0.137D-01 0.137D-01 0.180D-01-0.240D-01-0.852D-02
 Coeff:      0.143D+00 0.231D+00-0.338D+00-0.566D+00 0.806D+00 0.745D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.62D-06 MaxDP=8.28D-04 DE=-1.45D-07 OVMax= 2.61D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.65D-07    CP:  8.31D-01  6.48D-02  8.60D-01  9.57D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.63D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  1.34D+00
 E= -2747.58433916186     Delta-E=       -0.000000018288 Rises=F Damp=F
 DIIS: error= 6.26D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58433916186     IErMin=19 ErrMin= 6.26D-07
 ErrMax= 6.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-09 BMatP= 9.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05-0.136D-05 0.171D-03 0.206D-03 0.731D-03-0.430D-04
 Coeff-Com: -0.881D-02-0.144D-01 0.174D-01 0.231D-01-0.113D-01-0.489D-01
 Coeff-Com: -0.297D-01 0.215D+00 0.141D+00-0.340D+00-0.136D+00 0.175D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.109D-05-0.136D-05 0.171D-03 0.206D-03 0.731D-03-0.430D-04
 Coeff:     -0.881D-02-0.144D-01 0.174D-01 0.231D-01-0.113D-01-0.489D-01
 Coeff:     -0.297D-01 0.215D+00 0.141D+00-0.340D+00-0.136D+00 0.175D+00
 Coeff:      0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.15D-04 DE=-1.83D-08 OVMax= 7.56D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  8.31D-01  6.48D-02  8.60D-01  9.57D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.63D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.64D+00  1.46D+00  1.42D+00
 E= -2747.58433916356     Delta-E=       -0.000000001708 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58433916356     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-06-0.680D-06 0.491D-04 0.537D-04 0.194D-03 0.917D-04
 Coeff-Com: -0.143D-02-0.333D-02 0.349D-02 0.497D-02 0.865D-05-0.136D-01
 Coeff-Com: -0.245D-01 0.334D-01 0.780D-01-0.273D-01-0.133D+00-0.477D-01
 Coeff-Com:  0.272D+00 0.858D+00
 Coeff:     -0.602D-06-0.680D-06 0.491D-04 0.537D-04 0.194D-03 0.917D-04
 Coeff:     -0.143D-02-0.333D-02 0.349D-02 0.497D-02 0.865D-05-0.136D-01
 Coeff:     -0.245D-01 0.334D-01 0.780D-01-0.273D-01-0.133D+00-0.477D-01
 Coeff:      0.272D+00 0.858D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=2.66D-05 DE=-1.71D-09 OVMax= 1.22D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58433916436     Delta-E=       -0.000000000798 Rises=F Damp=F
 DIIS: error= 8.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58433916436     IErMin=20 ErrMin= 8.81D-08
 ErrMax= 8.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D-11 BMatP= 1.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-07-0.345D-04-0.394D-04-0.113D-03 0.144D-03 0.191D-02
 Coeff-Com:  0.248D-02-0.373D-02-0.439D-02 0.319D-02 0.902D-02 0.229D-02
 Coeff-Com: -0.461D-01-0.160D-01 0.760D-01 0.454D-04-0.539D-01-0.175D+00
 Coeff-Com:  0.253D+00 0.952D+00
 Coeff:      0.191D-07-0.345D-04-0.394D-04-0.113D-03 0.144D-03 0.191D-02
 Coeff:      0.248D-02-0.373D-02-0.439D-02 0.319D-02 0.902D-02 0.229D-02
 Coeff:     -0.461D-01-0.160D-01 0.760D-01 0.454D-04-0.539D-01-0.175D+00
 Coeff:      0.253D+00 0.952D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.09D-07 MaxDP=5.59D-05 DE=-7.98D-10 OVMax= 4.42D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00
 E= -2747.58433916430     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 5.19D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58433916436     IErMin=20 ErrMin= 5.19D-08
 ErrMax= 5.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.05D-12 BMatP= 4.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04-0.142D-04-0.417D-04 0.402D-04 0.499D-03 0.828D-03
 Coeff-Com: -0.115D-02-0.133D-02 0.625D-03 0.332D-02 0.320D-02-0.122D-01
 Coeff-Com: -0.120D-01 0.162D-01 0.171D-01-0.229D-02-0.679D-01-0.859D-01
 Coeff-Com:  0.166D+00 0.975D+00
 Coeff:     -0.131D-04-0.142D-04-0.417D-04 0.402D-04 0.499D-03 0.828D-03
 Coeff:     -0.115D-02-0.133D-02 0.625D-03 0.332D-02 0.320D-02-0.122D-01
 Coeff:     -0.120D-01 0.162D-01 0.171D-01-0.229D-02-0.679D-01-0.859D-01
 Coeff:      0.166D+00 0.975D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.66D-05 DE= 6.28D-11 OVMax= 1.34D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.98D-08    CP:  1.00D+00  1.25D+00
 E= -2747.58433916439     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 4.32D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58433916439     IErMin=20 ErrMin= 4.32D-08
 ErrMax= 4.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-12 BMatP= 9.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.567D-05-0.429D-04-0.128D-03 0.618D-04 0.191D-03
 Coeff-Com:  0.957D-04-0.465D-03-0.808D-04 0.131D-02 0.306D-02-0.385D-02
 Coeff-Com: -0.664D-02 0.967D-02 0.107D-01 0.417D-02-0.102D+00-0.175D+00
 Coeff-Com:  0.342D+00 0.916D+00
 Coeff:      0.114D-05-0.567D-05-0.429D-04-0.128D-03 0.618D-04 0.191D-03
 Coeff:      0.957D-04-0.465D-03-0.808D-04 0.131D-02 0.306D-02-0.385D-02
 Coeff:     -0.664D-02 0.967D-02 0.107D-01 0.417D-02-0.102D+00-0.175D+00
 Coeff:      0.342D+00 0.916D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=1.32D-05 DE=-8.73D-11 OVMax= 1.07D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  1.00D+00  1.22D+00  1.79D+00
 E= -2747.58433916436     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 3.57D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58433916439     IErMin=20 ErrMin= 3.57D-08
 ErrMax= 3.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-12 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-06-0.752D-05 0.442D-04 0.371D-04-0.521D-04-0.760D-04
 Coeff-Com:  0.831D-04 0.650D-04-0.183D-03-0.106D-02 0.506D-03 0.255D-02
 Coeff-Com: -0.279D-02-0.369D-02 0.118D-02 0.444D-01 0.307D-01-0.320D+00
 Coeff-Com: -0.200D+00 0.145D+01
 Coeff:      0.226D-06-0.752D-05 0.442D-04 0.371D-04-0.521D-04-0.760D-04
 Coeff:      0.831D-04 0.650D-04-0.183D-03-0.106D-02 0.506D-03 0.255D-02
 Coeff:     -0.279D-02-0.369D-02 0.118D-02 0.444D-01 0.307D-01-0.320D+00
 Coeff:     -0.200D+00 0.145D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=6.49D-06 DE= 2.36D-11 OVMax= 1.25D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.18D+00  1.97D+00  9.42D-01
 E= -2747.58433916436     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.82D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58433916439     IErMin=20 ErrMin= 2.82D-08
 ErrMax= 2.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-05 0.603D-04 0.303D-04-0.985D-04-0.868D-04 0.181D-03
 Coeff-Com:  0.939D-04-0.475D-03-0.147D-02 0.142D-02 0.312D-02-0.410D-02
 Coeff-Com: -0.468D-02-0.583D-03 0.468D-01 0.652D-01-0.213D+00-0.360D+00
 Coeff-Com:  0.450D+00 0.102D+01
 Coeff:      0.468D-05 0.603D-04 0.303D-04-0.985D-04-0.868D-04 0.181D-03
 Coeff:      0.939D-04-0.475D-03-0.147D-02 0.142D-02 0.312D-02-0.410D-02
 Coeff:     -0.468D-02-0.583D-03 0.468D-01 0.652D-01-0.213D+00-0.360D+00
 Coeff:      0.450D+00 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.17D-06 DE= 0.00D+00 OVMax= 9.88D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.30D-09    CP:  1.00D+00  1.19D+00  2.00D+00  6.63D-01  1.75D+00
 E= -2747.58433916432     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.29D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58433916439     IErMin=20 ErrMin= 2.29D-08
 ErrMax= 2.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.82D-13 BMatP= 6.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04-0.566D-05 0.214D-04 0.192D-04-0.290D-04-0.132D-04
 Coeff-Com:  0.529D-04 0.300D-03 0.334D-04-0.767D-03 0.450D-03 0.835D-03
 Coeff-Com: -0.255D-06-0.111D-01-0.372D-02 0.102D+00 0.256D-01-0.551D+00
 Coeff-Com:  0.168D+00 0.127D+01
 Coeff:     -0.176D-04-0.566D-05 0.214D-04 0.192D-04-0.290D-04-0.132D-04
 Coeff:      0.529D-04 0.300D-03 0.334D-04-0.767D-03 0.450D-03 0.835D-03
 Coeff:     -0.255D-06-0.111D-01-0.372D-02 0.102D+00 0.256D-01-0.551D+00
 Coeff:      0.168D+00 0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.91D-06 DE= 4.46D-11 OVMax= 1.04D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.09D-09    CP:  1.00D+00  1.21D+00  2.02D+00  4.23D-01  2.33D+00
                    CP:  1.98D+00
 E= -2747.58433916438     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58433916439     IErMin=20 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-13 BMatP= 3.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-05-0.472D-06 0.123D-04-0.448D-04-0.109D-04 0.546D-04
 Coeff-Com:  0.493D-03-0.651D-03-0.124D-02 0.238D-02 0.256D-02-0.125D-03
 Coeff-Com: -0.322D-01-0.449D-01 0.157D+00 0.262D+00-0.352D+00-0.791D+00
 Coeff-Com:  0.421D-01 0.176D+01
 Coeff:      0.432D-05-0.472D-06 0.123D-04-0.448D-04-0.109D-04 0.546D-04
 Coeff:      0.493D-03-0.651D-03-0.124D-02 0.238D-02 0.256D-02-0.125D-03
 Coeff:     -0.322D-01-0.449D-01 0.157D+00 0.262D+00-0.352D+00-0.791D+00
 Coeff:      0.421D-01 0.176D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=2.15D-06 DE=-6.55D-11 OVMax= 1.53D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.44D-09    CP:  1.00D+00  1.21D+00  2.19D+00  3.32D-01  2.99D+00
                    CP:  3.00D+00  2.29D+00
 E= -2747.58433916439     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58433916439     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.95D-14 BMatP= 2.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-05-0.388D-05 0.125D-04 0.846D-05 0.823D-04-0.119D-03
 Coeff-Com: -0.554D-04 0.354D-03-0.467D-03-0.892D-03 0.216D-03 0.138D-01
 Coeff-Com:  0.119D-01-0.106D+00-0.732D-01 0.482D+00 0.620D-01-0.956D+00
 Coeff-Com: -0.505D+00 0.207D+01
 Coeff:     -0.579D-05-0.388D-05 0.125D-04 0.846D-05 0.823D-04-0.119D-03
 Coeff:     -0.554D-04 0.354D-03-0.467D-03-0.892D-03 0.216D-03 0.138D-01
 Coeff:      0.119D-01-0.106D+00-0.732D-01 0.482D+00 0.620D-01-0.956D+00
 Coeff:     -0.505D+00 0.207D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=2.72D-06 DE=-5.46D-12 OVMax= 1.73D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.22D+00  2.45D+00  1.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58433916436     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.74D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58433916439     IErMin=20 ErrMin= 3.74D-09
 ErrMax= 3.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-14 BMatP= 9.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.338D-04 0.183D-04-0.678D-04-0.418D-03 0.300D-03
 Coeff-Com:  0.102D-02-0.132D-02-0.164D-02-0.425D-04 0.186D-01 0.221D-01
 Coeff-Com: -0.105D+00-0.122D+00 0.336D+00 0.260D+00-0.426D+00-0.663D+00
 Coeff-Com:  0.762D+00 0.919D+00
 Coeff:     -0.124D-04 0.338D-04 0.183D-04-0.678D-04-0.418D-03 0.300D-03
 Coeff:      0.102D-02-0.132D-02-0.164D-02-0.425D-04 0.186D-01 0.221D-01
 Coeff:     -0.105D+00-0.122D+00 0.336D+00 0.260D+00-0.426D+00-0.663D+00
 Coeff:      0.762D+00 0.919D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.06D-09 MaxDP=9.43D-07 DE= 3.18D-11 OVMax= 5.49D-07

 Error on total polarization charges =  0.01531
 SCF Done:  E(UBHandHLYP) =  -2747.58433916     A.U. after   29 cycles
            NFock= 29  Conv=0.81D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 2.739147938686D+03 PE=-9.630042218140D+03 EE= 2.581663266288D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Sat Jul 31 21:56:02 2021, MaxMem=  4294967296 cpu:      4053.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13868611D+03


 **** Warning!!: The largest beta MO coefficient is  0.14193553D+03

 Leave Link  801 at Sat Jul 31 21:56:02 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 21:56:03 2021, MaxMem=  4294967296 cpu:        12.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 21:56:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 22:00:24 2021, MaxMem=  4294967296 cpu:      4151.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 1.81D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.09D+00 5.91D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.25D-01 9.24D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.29D-03 6.69D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.16D-05 6.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.09D-07 3.80D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.12D-09 3.68D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.05D-11 3.66D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.70D-13 2.89D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.40D-15 3.72D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.38D-15 4.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 22:17:46 2021, MaxMem=  4294967296 cpu:     16640.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Sat Jul 31 22:17:55 2021, MaxMem=  4294967296 cpu:       137.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 22:17:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 22:21:22 2021, MaxMem=  4294967296 cpu:      3317.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.47646308D-02 5.21551897D+00 1.43893907D+00
 Polarizability= 1.75847824D+02-1.09069616D+00 1.45206721D+02
                -5.31808027D+00-3.89247691D-01 1.45393634D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000538937   -0.000402732    0.000345317
      2        6           0.000407155   -0.002160440    0.000912304
      3        1           0.000686448    0.000260208    0.000476345
      4        1          -0.001905334    0.000406932   -0.000419147
      5        1          -0.000263777    0.000061706   -0.000379498
      6        6           0.001469015    0.001618586   -0.000375518
      7        7           0.000704821    0.002146677    0.001214718
      8        1           0.000930911    0.000200753    0.000472521
      9        1           0.000601430    0.000311078   -0.000463327
     10        1          -0.000765980    0.000095217    0.000097452
     11        8          -0.001431250   -0.000370594    0.000506640
     12        1          -0.000758520   -0.000068178   -0.000723654
     13        8           0.001988275   -0.001897389   -0.003830617
     14        1           0.000397047    0.000678731    0.000460954
     15        8           0.002768117   -0.002595334    0.000285628
     16        1           0.000194229    0.000321213   -0.000157986
     17        6          -0.001073307   -0.000781453   -0.000421958
     18        6          -0.000625053   -0.000980156   -0.000369890
     19        6          -0.000016810    0.000262424    0.000146700
     20        8           0.000290145    0.000329004   -0.000258692
     21        1          -0.000023233   -0.000089874   -0.000038154
     22        1           0.000176907   -0.000184166   -0.000419147
     23        7           0.001143045    0.003303730   -0.001081018
     24        1           0.000466070    0.000276517   -0.000008506
     25       29          -0.007185549    0.000608404    0.001371342
     26       17           0.000841356   -0.001016095    0.001758189
     27        1           0.001425036    0.000763553    0.000883678
     28        1          -0.000980131   -0.001098321    0.000015324
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007185549 RMS     0.001328889
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006916490 RMS     0.001916667
 Search for a local minimum.
 Step number  11 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19167D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.71D-03 DEPred=-5.65D-03 R= 8.35D-01
 TightC=F SS=  1.41D+00  RLast= 1.03D+00 DXNew= 1.2000D+00 3.1026D+00
 Trust test= 8.35D-01 RLast= 1.03D+00 DXMaxT set to 1.20D+00
 ITU=  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00015   0.00127   0.00186   0.00276   0.00381
     Eigenvalues ---    0.00557   0.00949   0.01230   0.01274   0.01409
     Eigenvalues ---    0.01717   0.02780   0.03259   0.03685   0.03891
     Eigenvalues ---    0.04186   0.04399   0.04590   0.04749   0.04794
     Eigenvalues ---    0.04847   0.04952   0.05086   0.05299   0.05603
     Eigenvalues ---    0.05848   0.06099   0.06484   0.06691   0.07110
     Eigenvalues ---    0.08234   0.10313   0.11992   0.12545   0.13237
     Eigenvalues ---    0.13394   0.14668   0.15157   0.15687   0.16269
     Eigenvalues ---    0.16539   0.17073   0.17249   0.19180   0.20005
     Eigenvalues ---    0.20545   0.20865   0.23778   0.25030   0.28073
     Eigenvalues ---    0.28603   0.30159   0.31547   0.32692   0.33271
     Eigenvalues ---    0.34894   0.35627   0.35825   0.36024   0.36240
     Eigenvalues ---    0.36390   0.36599   0.36912   0.37009   0.39600
     Eigenvalues ---    0.45664   0.46936   0.47453   0.47890   0.47919
     Eigenvalues ---    0.52249   0.53926   0.55771   0.56225   0.86477
     Eigenvalues ---    0.87549   1.17966   3.02291
 RFO step:  Lambda=-3.58989806D-03 EMin= 1.51210630D-04
 Quintic linear search produced a step of -0.05206.
 Iteration  1 RMS(Cart)=  0.18150872 RMS(Int)=  0.01484801
 Iteration  2 RMS(Cart)=  0.07789579 RMS(Int)=  0.00126978
 Iteration  3 RMS(Cart)=  0.00339717 RMS(Int)=  0.00003904
 Iteration  4 RMS(Cart)=  0.00000198 RMS(Int)=  0.00003903
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003903
 ITry= 1 IFail=0 DXMaxC= 6.38D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88730  -0.00011  -0.00019  -0.00258  -0.00277   2.88453
    R2        2.05025  -0.00031  -0.00019  -0.00041  -0.00060   2.04966
    R3        2.05675  -0.00184  -0.00024  -0.00404  -0.00428   2.05247
    R4        2.04825   0.00033   0.00001   0.00061   0.00061   2.04886
    R5        2.87122  -0.00369  -0.00049  -0.00344  -0.00393   2.86729
    R6        2.78644  -0.00300  -0.00027  -0.00072  -0.00099   2.78545
    R7        2.05560  -0.00086  -0.00014  -0.00249  -0.00264   2.05296
    R8        2.46357   0.00126  -0.00031   0.00448   0.00418   2.46775
    R9        2.30239   0.00032   0.00031  -0.00381  -0.00350   2.29889
   R10        1.90980   0.00002  -0.00010   0.00129   0.00120   1.91100
   R11        1.90789   0.00017   0.00001   0.00083   0.00084   1.90873
   R12        3.83934  -0.00108  -0.00155  -0.05466  -0.05621   3.78313
   R13        1.81235   0.00075   0.00013   0.00146   0.00158   1.81394
   R14        2.05816  -0.00019   0.00017  -0.00236  -0.00218   2.05597
   R15        2.30573   0.00068   0.00042  -0.00718  -0.00676   2.29897
   R16        3.86243   0.00349  -0.00796   0.12161   0.11364   3.97607
   R17        2.05164  -0.00005  -0.00006  -0.00052  -0.00058   2.05106
   R18        2.86756   0.00172   0.00019   0.00251   0.00270   2.87026
   R19        2.87441   0.00091  -0.00008   0.00448   0.00440   2.87881
   R20        2.77832   0.00048   0.00037   0.00109   0.00147   2.77979
   R21        2.45962   0.00057  -0.00037   0.00765   0.00728   2.46690
   R22        2.04884  -0.00009   0.00006  -0.00066  -0.00059   2.04825
   R23        2.05138   0.00025  -0.00002   0.00076   0.00074   2.05213
   R24        1.81401  -0.00009   0.00000  -0.00037  -0.00037   1.81364
   R25        1.91396   0.00051  -0.00011  -0.00021  -0.00032   1.91364
   R26        1.90869  -0.00007   0.00017   0.00061   0.00078   1.90947
   R27        4.58076  -0.00201  -0.00045  -0.07733  -0.07778   4.50298
    A1        1.95993  -0.00048  -0.00063  -0.00458  -0.00521   1.95472
    A2        1.93256   0.00091   0.00021   0.00344   0.00364   1.93620
    A3        1.90113  -0.00024   0.00004   0.00208   0.00213   1.90326
    A4        1.90174  -0.00057  -0.00034  -0.00840  -0.00874   1.89300
    A5        1.86799   0.00037   0.00060   0.00725   0.00786   1.87584
    A6        1.89853   0.00001   0.00014   0.00049   0.00061   1.89915
    A7        1.95053   0.00218  -0.00075   0.00547   0.00470   1.95523
    A8        1.94069   0.00500   0.00052   0.01053   0.01105   1.95175
    A9        1.91166  -0.00193  -0.00012  -0.00002  -0.00010   1.91156
   A10        1.89567  -0.00692  -0.00063  -0.00134  -0.00205   1.89362
   A11        1.85984   0.00146   0.00057  -0.00657  -0.00603   1.85381
   A12        1.90321  -0.00002   0.00042  -0.00920  -0.00880   1.89441
   A13        2.08473   0.00028   0.00012  -0.01287  -0.01275   2.07199
   A14        2.13714  -0.00545  -0.00049  -0.00128  -0.00177   2.13537
   A15        2.06125   0.00517   0.00037   0.01411   0.01448   2.07573
   A16        1.91730   0.00251   0.00095   0.00345   0.00436   1.92165
   A17        1.93215   0.00095  -0.00007  -0.00481  -0.00484   1.92731
   A18        1.98031  -0.00634  -0.00131   0.01259   0.01125   1.99157
   A19        1.85625  -0.00081   0.00001  -0.00144  -0.00143   1.85482
   A20        1.90002   0.00204   0.00047  -0.00102  -0.00063   1.89939
   A21        1.87313   0.00197   0.00001  -0.00985  -0.00982   1.86331
   A22        1.99451  -0.00072  -0.00008  -0.00862  -0.00870   1.98581
   A23        1.98280   0.00606   0.00129  -0.00413  -0.00284   1.97996
   A24        1.82813  -0.00051  -0.00019  -0.00282  -0.00305   1.82508
   A25        1.91583   0.00016   0.00086  -0.00726  -0.00640   1.90943
   A26        1.87293   0.00123   0.00007   0.00634   0.00636   1.87929
   A27        1.99834   0.00026   0.00008   0.00099   0.00110   1.99945
   A28        1.85946   0.00202  -0.00071   0.01338   0.01267   1.87212
   A29        1.97917  -0.00289  -0.00016  -0.00940  -0.00957   1.96960
   A30        2.11345   0.00330  -0.00087   0.00892   0.00805   2.12150
   A31        2.07556  -0.00246  -0.00074   0.00145   0.00071   2.07626
   A32        2.09343  -0.00081   0.00162  -0.01018  -0.00856   2.08487
   A33        1.95094   0.00039   0.00023   0.00205   0.00227   1.95321
   A34        1.86381  -0.00010  -0.00033  -0.00072  -0.00105   1.86276
   A35        1.90454  -0.00052   0.00010  -0.00648  -0.00638   1.89816
   A36        1.90242  -0.00023   0.00010  -0.00141  -0.00132   1.90111
   A37        1.94112   0.00060  -0.00033   0.00923   0.00889   1.95001
   A38        1.89876  -0.00019   0.00023  -0.00321  -0.00298   1.89578
   A39        1.98371   0.00087   0.00098   0.00360   0.00457   1.98829
   A40        1.92537  -0.00138  -0.00069  -0.00317  -0.00385   1.92153
   A41        1.92413   0.00042  -0.00035  -0.00129  -0.00163   1.92250
   A42        1.85185   0.00028  -0.00296   0.00916   0.00624   1.85810
   A43        1.65007  -0.00016  -0.00351   0.00309  -0.00034   1.64972
   A44        1.70521  -0.00030   0.00375  -0.05217  -0.04820   1.65701
   A45        1.79127   0.00080  -0.00443   0.11965   0.11529   1.90655
    D1        1.11125   0.00165  -0.00219  -0.05697  -0.05918   1.05207
    D2       -3.05035  -0.00218  -0.00315  -0.04742  -0.05055  -3.10091
    D3       -0.94566  -0.00026  -0.00236  -0.05217  -0.05452  -1.00018
    D4       -1.01893   0.00207  -0.00147  -0.04540  -0.04690  -1.06582
    D5        1.10265  -0.00175  -0.00243  -0.03585  -0.03827   1.06438
    D6       -3.07584   0.00016  -0.00164  -0.04060  -0.04224  -3.11808
    D7       -3.10596   0.00165  -0.00180  -0.04941  -0.05124   3.12599
    D8       -0.98438  -0.00217  -0.00276  -0.03986  -0.04261  -1.02699
    D9        1.12032  -0.00026  -0.00197  -0.04461  -0.04658   1.07374
   D10       -0.94803   0.00040  -0.00855  -0.01861  -0.02717  -0.97520
   D11        2.20525   0.00033  -0.00986  -0.01403  -0.02391   2.18134
   D12       -3.09540  -0.00256  -0.00830  -0.03461  -0.04288  -3.13828
   D13        0.05787  -0.00262  -0.00961  -0.03003  -0.03962   0.01825
   D14        1.13968   0.00021  -0.00877  -0.01964  -0.02842   1.11126
   D15       -1.99023   0.00014  -0.01008  -0.01507  -0.02516  -2.01539
   D16       -0.10176  -0.00092   0.01492  -0.05171  -0.03677  -0.13853
   D17        1.94312   0.00019   0.01548  -0.05425  -0.03878   1.90433
   D18       -2.23287  -0.00099   0.01455  -0.06173  -0.04722  -2.28009
   D19        2.05152   0.00037   0.01389  -0.03880  -0.02490   2.02663
   D20       -2.18678   0.00148   0.01444  -0.04134  -0.02691  -2.21369
   D21       -0.07959   0.00030   0.01351  -0.04882  -0.03534  -0.11493
   D22       -2.21143  -0.00168   0.01445  -0.05231  -0.03781  -2.24924
   D23       -0.16655  -0.00057   0.01500  -0.05485  -0.03982  -0.20637
   D24        1.94065  -0.00175   0.01407  -0.06233  -0.04826   1.89239
   D25        0.01824  -0.00048  -0.00288  -0.03107  -0.03393  -0.01569
   D26       -3.13453  -0.00049  -0.00162  -0.03554  -0.03718   3.11148
   D27        2.72483   0.00013  -0.00147  -0.18651  -0.18795   2.53688
   D28       -1.75331   0.00088  -0.00633  -0.07046  -0.07679  -1.83010
   D29        0.58415  -0.00027  -0.00212  -0.19881  -0.20092   0.38323
   D30        2.38920   0.00049  -0.00699  -0.08276  -0.08976   2.29944
   D31       -1.41820  -0.00136  -0.00238  -0.19150  -0.19388  -1.61208
   D32        0.38685  -0.00061  -0.00724  -0.07545  -0.08272   0.30413
   D33       -0.07724  -0.00530  -0.00651   0.05542   0.04889  -0.02835
   D34        3.02273  -0.00453  -0.00624   0.06076   0.05454   3.07726
   D35       -2.55223  -0.00421   0.00436  -0.30712  -0.30297  -2.85520
   D36        2.00396  -0.00395   0.00156  -0.26791  -0.26614   1.73782
   D37        1.71583  -0.00042  -0.00095   0.03003   0.02906   1.74489
   D38       -1.38372  -0.00116  -0.00117   0.02435   0.02317  -1.36055
   D39       -2.46804  -0.00042   0.00004   0.01968   0.01971  -2.44833
   D40        0.71560  -0.00116  -0.00018   0.01400   0.01382   0.72941
   D41       -0.26552  -0.00242  -0.00066   0.01858   0.01794  -0.24758
   D42        2.91812  -0.00316  -0.00088   0.01290   0.01205   2.93017
   D43        0.91091  -0.00002  -0.00033   0.01963   0.01928   0.93019
   D44       -1.14528   0.00001  -0.00013   0.02019   0.02005  -1.12523
   D45        3.04451   0.00002  -0.00027   0.01935   0.01906   3.06357
   D46       -1.13896   0.00035  -0.00076   0.02767   0.02691  -1.11205
   D47        3.08803   0.00038  -0.00055   0.02823   0.02768   3.11571
   D48        0.99464   0.00039  -0.00070   0.02739   0.02669   1.02133
   D49        3.00535  -0.00025   0.00027   0.01634   0.01662   3.02197
   D50        0.94915  -0.00022   0.00047   0.01689   0.01739   0.96654
   D51       -1.14424  -0.00021   0.00033   0.01605   0.01640  -1.12784
   D52        2.80232  -0.00157   0.00001  -0.06635  -0.06639   2.73594
   D53        0.76276  -0.00134   0.00417  -0.07488  -0.07074   0.69202
   D54       -1.53037  -0.00069  -0.00049  -0.06067  -0.06113  -1.59151
   D55        2.71325  -0.00046   0.00367  -0.06920  -0.06548   2.64777
   D56        0.68365  -0.00082  -0.00102  -0.05572  -0.05675   0.62690
   D57       -1.35591  -0.00059   0.00314  -0.06425  -0.06110  -1.41702
   D58        3.13268  -0.00054   0.00059  -0.00601  -0.00540   3.12728
   D59       -0.05004   0.00032   0.00080  -0.00027   0.00052  -0.04953
         Item               Value     Threshold  Converged?
 Maximum Force            0.006916     0.000450     NO 
 RMS     Force            0.001917     0.000300     NO 
 Maximum Displacement     0.637973     0.001800     NO 
 RMS     Displacement     0.238957     0.001200     NO 
 Predicted change in Energy=-2.575163D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.354090   -1.620565   -0.031968
      2          6           0       -2.916911   -0.164435   -0.168114
      3          1           0       -4.221158   -1.725990    0.611077
      4          1           0       -2.550977   -2.230871    0.370769
      5          1           0       -3.625836   -2.001368   -1.010058
      6          6           0       -2.540805    0.444253    1.169892
      7          7           0       -1.772799   -0.019267   -1.086047
      8          1           0       -3.743326    0.428612   -0.549630
      9          1           0       -1.418120   -0.929880   -1.346107
     10          1           0       -2.063799    0.426810   -1.944269
     11          8           0       -3.416271    0.419971    2.138541
     12          1           0       -4.251500    0.014249    1.895267
     13          8           0       -1.459872    0.966581    1.366567
     14          1           0        2.628832    0.498819    1.200835
     15          8           0        1.236377   -0.056173   -1.292281
     16          1           0        4.743441    1.304543    0.223863
     17          6           0        2.577804    1.114230    0.305092
     18          6           0        2.344556    0.126091   -0.824581
     19          6           0        3.857857    1.930394    0.178228
     20          8           0        3.346448   -0.575441   -1.280884
     21          1           0        3.919523    2.619535    1.012552
     22          1           0        4.188000   -0.364665   -0.870452
     23          7           0        1.373508    1.952722    0.407296
     24          1           0        3.880843    2.501139   -0.745343
     25         29           0       -0.266643    1.074314   -0.348912
     26         17           0       -0.745936    2.999606   -1.668618
     27          1           0        1.473946    2.777864   -0.171081
     28          1           0        1.257036    2.280481    1.355984
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526427   0.000000
     3  H    1.084632   2.178681   0.000000
     4  H    1.086123   2.166671   1.761294   0.000000
     5  H    1.084212   2.141441   1.748805   1.764845   0.000000
     6  C    2.523762   1.517305   2.801038   2.791951   3.451164
     7  N    2.485099   1.473997   3.433306   2.760265   2.714451
     8  H    2.149094   1.086380   2.493566   3.056417   2.476005
     9  H    2.439670   2.054251   3.510182   2.433845   2.476898
    10  H    3.084395   2.057206   3.977252   3.558091   3.034594
    11  O    2.979725   2.431367   2.754294   3.301624   3.977496
    12  H    2.681827   2.463858   2.162984   3.202568   3.590972
    13  O    3.498184   2.399459   3.930064   3.522190   4.375896
    14  H    6.465830   5.750582   7.226337   5.913597   7.089419
    15  O    5.010798   4.304099   6.016289   4.673232   5.244478
    16  H    8.613462   7.809772   9.470908   8.107359   9.082754
    17  C    6.540649   5.661343   7.374711   6.123594   7.065531
    18  C    6.012788   5.310216   6.971364   5.563306   6.340826
    19  C    8.041498   7.099700   8.878456   7.643713   8.536770
    20  O    6.895600   6.374704   7.884918   6.344133   7.121753
    21  H    8.483804   7.475379   9.236636   8.112071   9.076131
    22  H    7.691780   7.142348   8.646506   7.101913   7.984631
    23  N    5.942349   4.818832   6.698860   5.736320   6.529714
    24  H    8.357129   7.324475   9.238555   8.062626   8.757447
    25  Cu   4.110372   2.931059   4.939784   4.081712   4.602295
    26  Cl   5.552214   4.120170   6.293285   5.897047   5.808379
    27  H    6.532647   5.285524   7.302786   6.448336   7.039370
    28  H    6.197343   5.071718   6.827687   5.985308   6.911934
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.427745   0.000000
     8  H    2.098346   2.090769   0.000000
     9  H    3.078784   1.011259   2.808284   0.000000
    10  H    3.150529   1.010054   2.183079   1.617191   0.000000
    11  O    1.305876   3.645805   2.708007   4.237626   4.300995
    12  H    1.907236   3.877282   2.531296   4.407485   4.438274
    13  O    1.216522   2.661792   3.029090   3.310122   3.408476
    14  H    5.170018   4.987244   6.608589   4.990583   5.649570
    15  O    4.536499   3.016461   5.058062   2.795106   3.398458
    16  H    7.395628   6.777148   8.566841   6.739606   7.197897
    17  C    5.234206   4.706149   6.415396   4.782495   5.203523
    18  C    5.286389   4.128209   6.101592   3.942689   4.558259
    19  C    6.643410   6.091294   7.782231   6.191987   6.467748
    20  O    6.458005   5.153056   7.197761   4.778179   5.542144
    21  H    6.818537   6.615885   8.121565   6.830231   7.025025
    22  H    7.077724   5.974689   7.977352   5.654582   6.392535
    23  N    4.263669   4.002257   5.424077   4.379155   4.435464
    24  H    7.009741   6.199371   7.903267   6.341279   6.409293
    25  Cu   2.806342   2.001948   3.541828   2.517358   2.488813
    26  Cl   4.220015   3.241517   4.104448   3.999588   2.903795
    27  H    4.833444   4.382062   5.734302   4.846865   4.602966
    28  H    4.222554   4.520206   5.662544   4.976362   5.035446
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959895   0.000000
    13  O    2.173068   2.996606   0.000000
    14  H    6.117907   6.932244   4.118709   0.000000
    15  O    5.800378   6.346827   3.922404   2.909050   0.000000
    16  H    8.427893   9.239449   6.316731   2.464800   4.055828
    17  C    6.306542   7.097747   4.177482   1.087975   2.391834
    18  C    6.484874   7.135687   4.470036   2.078953   1.216563
    19  C    7.683564   8.507732   5.533473   2.146074   3.602916
    20  O    7.643147   8.256179   5.699784   2.797845   2.173056
    21  H    7.740789   8.621619   5.638748   2.489733   4.435194
    22  H    8.215512   8.889203   6.218917   2.732552   2.997530
    23  N    5.318695   6.132898   3.149716   2.078311   2.634961
    24  H    8.117631   8.904630   5.944600   3.060135   3.719165
    25  Cu   4.066417   4.694589   2.092432   3.334169   2.104047
    26  Cl   5.317863   5.822595   3.722263   5.086920   3.661827
    27  H    5.899851   6.684915   3.775235   2.899993   3.057007
    28  H    5.090550   5.980853   3.017952   2.253933   3.531811
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.175500   0.000000
    18  C    2.870998   1.518875   0.000000
    19  C    1.085372   1.523402   2.559534   0.000000
    20  O    2.783916   2.441540   1.305430   2.944445   0.000000
    21  H    1.740711   2.136973   3.474599   1.083889   3.974435
    22  H    2.071785   2.482290   1.908201   2.544803   0.959735
    23  N    3.436602   1.471001   2.407703   2.494987   3.624093
    24  H    1.765015   2.173670   2.829719   1.085938   3.168236
    25  Cu   5.047972   2.918937   2.818466   4.245262   4.079791
    26  Cl   6.048800   4.300863   4.303560   5.074344   5.447835
    27  H    3.607805   2.052541   2.866518   2.554066   3.997822
    28  H    3.793307   2.051572   3.252531   2.876446   4.413050
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.538818   0.000000
    23  N    2.700587   3.863196   0.000000
    24  H    1.762303   2.884931   2.813551   0.000000
    25  Cu   4.665328   4.710256   2.008369   4.403933   0.000000
    26  Cl   5.394408   6.024874   3.146018   4.744259   2.382875
    27  H    2.721563   4.210784   1.012654   2.489881   2.441999
    28  H    2.705871   4.532589   1.010446   3.368773   2.585171
                   26         27         28
    26  Cl   0.000000
    27  H    2.686943   0.000000
    28  H    3.698278   1.620608   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.47D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.556051    1.736531   -0.687817
      2          6           0        2.843454    0.400552   -0.494567
      3          1           0        4.523204    1.755797   -0.197235
      4          1           0        2.957266    2.555458   -0.299901
      5          1           0        3.724734    1.897700   -1.746631
      6          6           0        2.592427    0.096226    0.970556
      7          7           0        1.554516    0.358642   -1.208394
      8          1           0        3.471529   -0.403319   -0.868110
      9          1           0        1.333782    1.272400   -1.581177
     10          1           0        1.610782   -0.264497   -2.001327
     11          8           0        3.607537    0.085258    1.791984
     12          1           0        4.449973    0.265405    1.368610
     13          8           0        1.482831   -0.152370    1.402901
     14          1           0       -2.420210    1.128003    1.704033
     15          8           0       -1.388359    0.991187   -1.012424
     16          1           0       -4.779964    0.641737    1.184083
     17          6           0       -2.633667    0.385682    0.937818
     18          6           0       -2.416675    1.118269   -0.374894
     19          6           0       -4.044187   -0.154709    1.135716
     20          8           0       -3.335538    1.935190   -0.813616
     21          1           0       -4.089876   -0.679599    2.082932
     22          1           0       -4.120396    1.970269   -0.262383
     23          7           0       -1.603216   -0.660058    1.029694
     24          1           0       -4.325846   -0.842694    0.344131
     25         29           0        0.019278   -0.270077   -0.087880
     26         17           0       -0.089988   -2.431981   -1.084037
     27          1           0       -1.948472   -1.524685    0.631339
     28          1           0       -1.391067   -0.855584    1.998077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7970145      0.3103955      0.2894368
 Leave Link  202 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1560.3550976958 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2217
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    294.651 Ang**2
 GePol: Cavity volume                                =    303.659 Ang**3
 Leave Link  301 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 22:21:23 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996664   -0.080782    0.005578    0.010219 Ang=  -9.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04438008733    
 Leave Link  401 at Sat Jul 31 22:21:27 2021, MaxMem=  4294967296 cpu:        42.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14745267.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2217.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   1817    802.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2217.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.55D-09 for   1947   1931.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.66D-15 for    103.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.65D-15 for   1767    723.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2064.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.72D-16 for   2167    245.
 E= -2747.46165401021    
 DIIS: error= 8.48D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46165401021     IErMin= 1 ErrMin= 8.48D-03
 ErrMax= 8.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-01 BMatP= 4.92D-01
 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.48D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.451 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.46D-02 MaxDP=1.71D+00              OVMax= 6.27D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-02    CP:  9.39D-01
 E= -2747.57864918795     Delta-E=       -0.116995177743 Rises=F Damp=F
 DIIS: error= 1.26D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.57864918795     IErMin= 2 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-03 BMatP= 4.92D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com: -0.739D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.729D-01 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.75D-03 MaxDP=4.62D-01 DE=-1.17D-01 OVMax= 2.23D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.52D-03    CP:  9.80D-01  1.11D+00
 E= -2747.58356755009     Delta-E=       -0.004918362145 Rises=F Damp=F
 DIIS: error= 8.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58356755009     IErMin= 3 ErrMin= 8.74D-04
 ErrMax= 8.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 9.40D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.74D-03
 Coeff-Com: -0.376D-01 0.397D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.373D-01 0.393D+00 0.644D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.35D-03 MaxDP=3.53D-01 DE=-4.92D-03 OVMax= 8.92D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.22D-04    CP:  9.51D-01  1.09D+00  4.98D-01
 E= -2747.58417144470     Delta-E=       -0.000603894610 Rises=F Damp=F
 DIIS: error= 6.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58417144470     IErMin= 4 ErrMin= 6.03D-04
 ErrMax= 6.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 3.62D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03
 Coeff-Com:  0.126D-02-0.107D+00 0.384D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.125D-02-0.107D+00 0.382D+00 0.724D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-03 MaxDP=1.83D-01 DE=-6.04D-04 OVMax= 8.42D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.18D-04    CP:  9.67D-01  1.11D+00  8.05D-01  7.67D-01
 E= -2747.58455848555     Delta-E=       -0.000387040845 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58455848555     IErMin= 5 ErrMin= 3.44D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.47D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03
 Coeff-Com:  0.227D-02-0.579D-01 0.111D+00 0.249D+00 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.226D-02-0.577D-01 0.111D+00 0.248D+00 0.697D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=2.06D-02 DE=-3.87D-04 OVMax= 5.50D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.21D-05    CP:  9.66D-01  1.10D+00  7.98D-01  9.19D-01  1.18D+00
 E= -2747.58468762364     Delta-E=       -0.000129138095 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58468762364     IErMin= 6 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 1.30D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03
 Coeff-Com:  0.109D-03 0.289D-01-0.129D+00-0.252D+00 0.267D+00 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.109D-03 0.288D-01-0.128D+00-0.252D+00 0.267D+00 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.04D-04 MaxDP=3.48D-02 DE=-1.29D-04 OVMax= 9.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.59D-05    CP:  9.69D-01  1.11D+00  8.67D-01  1.03D+00  1.79D+00
                    CP:  2.14D+00
 E= -2747.58488679398     Delta-E=       -0.000199170331 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58488679398     IErMin= 7 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.26D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
 Coeff-Com: -0.142D-02 0.467D-01-0.103D+00-0.235D+00-0.360D+00 0.247D+00
 Coeff-Com:  0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.142D-02 0.465D-01-0.103D+00-0.234D+00-0.359D+00 0.247D+00
 Coeff:      0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.41D-04 MaxDP=2.93D-02 DE=-1.99D-04 OVMax= 1.52D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.06D-05    CP:  9.71D-01  1.11D+00  9.26D-01  1.25D+00  2.76D+00
                    CP:  3.00D+00  2.03D+00
 E= -2747.58512968666     Delta-E=       -0.000242892680 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58512968666     IErMin= 8 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 6.29D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com: -0.744D-03-0.222D-01 0.146D+00 0.263D+00-0.450D+00-0.151D+01
 Coeff-Com:  0.580D+00 0.199D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.742D-03-0.221D-01 0.145D+00 0.262D+00-0.449D+00-0.150D+01
 Coeff:      0.579D+00 0.199D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.92D-04 MaxDP=5.93D-02 DE=-2.43D-04 OVMax= 2.57D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.10D-04    CP:  9.75D-01  1.11D+00  1.05D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58543853595     Delta-E=       -0.000308849299 Rises=F Damp=F
 DIIS: error= 9.77D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58543853595     IErMin= 9 ErrMin= 9.77D-05
 ErrMax= 9.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 4.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-03-0.332D-01 0.108D+00 0.222D+00-0.542D-02-0.713D+00
 Coeff-Com: -0.453D+00 0.764D+00 0.111D+01
 Coeff:      0.435D-03-0.332D-01 0.108D+00 0.222D+00-0.542D-02-0.713D+00
 Coeff:     -0.453D+00 0.764D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.29D-04 MaxDP=2.65D-02 DE=-3.09D-04 OVMax= 1.62D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.76D-01  1.11D+00  1.10D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2747.58551062941     Delta-E=       -0.000072093456 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58551062941     IErMin=10 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.491D-02 0.609D-02 0.144D-01 0.577D-01 0.320D-01
 Coeff-Com: -0.162D+00-0.109D+00 0.263D+00 0.902D+00
 Coeff:      0.186D-03-0.491D-02 0.609D-02 0.144D-01 0.577D-01 0.320D-01
 Coeff:     -0.162D+00-0.109D+00 0.263D+00 0.902D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.74D-05 MaxDP=8.30D-03 DE=-7.21D-05 OVMax= 2.88D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.46D-05    CP:  9.75D-01  1.11D+00  1.10D+00  1.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00  1.27D+00
 E= -2747.58551618555     Delta-E=       -0.000005556139 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58551618555     IErMin=11 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 3.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-03 0.873D-02-0.206D-01-0.631D-01 0.832D-02 0.750D-01
 Coeff-Com:  0.204D+00-0.183D+00-0.374D+00 0.128D+00 0.122D+01
 Coeff:     -0.163D-03 0.873D-02-0.206D-01-0.631D-01 0.832D-02 0.750D-01
 Coeff:      0.204D+00-0.183D+00-0.374D+00 0.128D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.94D-05 MaxDP=7.92D-03 DE=-5.56D-06 OVMax= 3.18D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.76D-01  1.11D+00  1.11D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.47D+00
                    CP:  1.67D+00
 E= -2747.58551879459     Delta-E=       -0.000002609040 Rises=F Damp=F
 DIIS: error= 5.90D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58551879459     IErMin=12 ErrMin= 5.90D-06
 ErrMax= 5.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-04-0.105D-03 0.363D-02-0.216D-03 0.463D-03-0.487D-01
 Coeff-Com:  0.296D-01 0.247D-01-0.372D-01-0.511D-01 0.204D+00 0.875D+00
 Coeff:     -0.188D-04-0.105D-03 0.363D-02-0.216D-03 0.463D-03-0.487D-01
 Coeff:      0.296D-01 0.247D-01-0.372D-01-0.511D-01 0.204D+00 0.875D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=2.84D-03 DE=-2.61D-06 OVMax= 5.57D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  9.76D-01  1.11D+00  1.11D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.50D+00
                    CP:  1.63D+00  1.09D+00
 E= -2747.58551891032     Delta-E=       -0.000000115728 Rises=F Damp=F
 DIIS: error= 5.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58551891032     IErMin=13 ErrMin= 5.49D-06
 ErrMax= 5.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-05-0.961D-03 0.345D-02 0.681D-02-0.229D-02-0.239D-01
 Coeff-Com: -0.922D-02 0.313D-01 0.262D-01-0.534D-01-0.936D-01 0.340D+00
 Coeff-Com:  0.776D+00
 Coeff:      0.854D-05-0.961D-03 0.345D-02 0.681D-02-0.229D-02-0.239D-01
 Coeff:     -0.922D-02 0.313D-01 0.262D-01-0.534D-01-0.936D-01 0.340D+00
 Coeff:      0.776D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.27D-06 MaxDP=1.24D-03 DE=-1.16D-07 OVMax= 1.39D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.51D+00
                    CP:  1.70D+00  1.19D+00  1.18D+00
 E= -2747.58551895218     Delta-E=       -0.000000041859 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58551895218     IErMin=14 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 4.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-05-0.212D-03 0.246D-03 0.153D-02-0.567D-03 0.222D-02
 Coeff-Com: -0.490D-02 0.338D-02 0.149D-01-0.129D-01-0.795D-01-0.123D+00
 Coeff-Com:  0.159D+00 0.104D+01
 Coeff:      0.569D-05-0.212D-03 0.246D-03 0.153D-02-0.567D-03 0.222D-02
 Coeff:     -0.490D-02 0.338D-02 0.149D-01-0.129D-01-0.795D-01-0.123D+00
 Coeff:      0.159D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=9.73D-04 DE=-4.19D-08 OVMax= 1.47D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.85D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.51D+00
                    CP:  1.75D+00  1.26D+00  1.43D+00  1.61D+00
 E= -2747.58551898257     Delta-E=       -0.000000030395 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58551898257     IErMin=15 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-05 0.414D-03-0.147D-02-0.343D-02 0.292D-02 0.100D-01
 Coeff-Com:  0.394D-02-0.171D-01-0.969D-02 0.336D-01 0.422D-01-0.197D+00
 Coeff-Com: -0.373D+00 0.995D-01 0.141D+01
 Coeff:     -0.260D-05 0.414D-03-0.147D-02-0.343D-02 0.292D-02 0.100D-01
 Coeff:      0.394D-02-0.171D-01-0.969D-02 0.336D-01 0.422D-01-0.197D+00
 Coeff:     -0.373D+00 0.995D-01 0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=5.78D-04 DE=-3.04D-08 OVMax= 1.89D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.66D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.51D+00
                    CP:  1.74D+00  1.28D+00  1.68D+00  2.13D+00  2.18D+00
 E= -2747.58551901417     Delta-E=       -0.000000031595 Rises=F Damp=F
 DIIS: error= 2.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58551901417     IErMin=16 ErrMin= 2.20D-06
 ErrMax= 2.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05 0.354D-03-0.112D-02-0.258D-02 0.126D-02 0.615D-02
 Coeff-Com:  0.276D-02-0.109D-01-0.153D-01 0.303D-01 0.768D-01-0.177D-01
 Coeff-Com: -0.274D+00-0.631D+00 0.628D+00 0.121D+01
 Coeff:     -0.378D-05 0.354D-03-0.112D-02-0.258D-02 0.126D-02 0.615D-02
 Coeff:      0.276D-02-0.109D-01-0.153D-01 0.303D-01 0.768D-01-0.177D-01
 Coeff:     -0.274D+00-0.631D+00 0.628D+00 0.121D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=2.47D-04 DE=-3.16D-08 OVMax= 1.94D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.50D+00
                    CP:  1.72D+00  1.28D+00  1.86D+00  2.53D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.58551903965     Delta-E=       -0.000000025488 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58551903965     IErMin=17 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 7.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05-0.735D-04 0.186D-03 0.153D-02-0.385D-02-0.101D-02
 Coeff-Com: -0.259D-02 0.960D-02-0.359D-02-0.185D-01 0.764D-02 0.168D+00
 Coeff-Com:  0.182D+00-0.370D+00-0.101D+01 0.515D+00 0.152D+01
 Coeff:     -0.143D-05-0.735D-04 0.186D-03 0.153D-02-0.385D-02-0.101D-02
 Coeff:     -0.259D-02 0.960D-02-0.359D-02-0.185D-01 0.764D-02 0.168D+00
 Coeff:      0.182D+00-0.370D+00-0.101D+01 0.515D+00 0.152D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=3.02D-04 DE=-2.55D-08 OVMax= 2.61D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.51D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.50D+00
                    CP:  1.71D+00  1.27D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58551906012     Delta-E=       -0.000000020471 Rises=F Damp=F
 DIIS: error= 6.35D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58551906012     IErMin=18 ErrMin= 6.35D-07
 ErrMax= 6.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 4.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-06-0.120D-03 0.375D-03 0.144D-02-0.241D-02-0.183D-02
 Coeff-Com: -0.114D-02 0.769D-02 0.416D-02-0.236D-01-0.301D-01 0.638D-01
 Coeff-Com:  0.168D+00 0.164D+00-0.659D+00-0.366D+00 0.596D+00 0.108D+01
 Coeff:     -0.596D-06-0.120D-03 0.375D-03 0.144D-02-0.241D-02-0.183D-02
 Coeff:     -0.114D-02 0.769D-02 0.416D-02-0.236D-01-0.301D-01 0.638D-01
 Coeff:      0.168D+00 0.164D+00-0.659D+00-0.366D+00 0.596D+00 0.108D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=2.32D-04 DE=-2.05D-08 OVMax= 1.52D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.59D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.50D+00
                    CP:  1.72D+00  1.27D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00
 E= -2747.58551906415     Delta-E=       -0.000000004022 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58551906415     IErMin=19 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-06-0.442D-04 0.166D-03 0.210D-03 0.321D-03-0.121D-02
 Coeff-Com: -0.966D-04 0.501D-03 0.232D-02-0.110D-02-0.676D-02-0.976D-02
 Coeff-Com:  0.412D-02 0.633D-01 0.133D-01-0.108D+00-0.968D-01 0.191D+00
 Coeff-Com:  0.949D+00
 Coeff:      0.638D-06-0.442D-04 0.166D-03 0.210D-03 0.321D-03-0.121D-02
 Coeff:     -0.966D-04 0.501D-03 0.232D-02-0.110D-02-0.676D-02-0.976D-02
 Coeff:      0.412D-02 0.633D-01 0.133D-01-0.108D+00-0.968D-01 0.191D+00
 Coeff:      0.949D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=4.71D-05 DE=-4.02D-09 OVMax= 2.26D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  9.76D-01  1.11D+00  1.12D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.50D+00
                    CP:  1.72D+00  1.28D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  1.13D+00
 E= -2747.58551906434     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 5.80D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551906434     IErMin=20 ErrMin= 5.80D-08
 ErrMax= 5.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-06 0.180D-04-0.623D-04-0.218D-03 0.366D-03 0.393D-03
 Coeff-Com:  0.162D-03-0.121D-02-0.405D-03 0.323D-02 0.284D-02-0.126D-01
 Coeff-Com: -0.226D-01-0.522D-02 0.959D-01 0.240D-01-0.101D+00-0.115D+00
 Coeff-Com:  0.158D+00 0.973D+00
 Coeff:      0.113D-06 0.180D-04-0.623D-04-0.218D-03 0.366D-03 0.393D-03
 Coeff:      0.162D-03-0.121D-02-0.405D-03 0.323D-02 0.284D-02-0.126D-01
 Coeff:     -0.226D-01-0.522D-02 0.959D-01 0.240D-01-0.101D+00-0.115D+00
 Coeff:      0.158D+00 0.973D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=2.88D-05 DE=-1.95D-10 OVMax= 4.15D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58551906498     Delta-E=       -0.000000000641 Rises=F Damp=F
 DIIS: error= 2.42D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551906498     IErMin=20 ErrMin= 2.42D-08
 ErrMax= 2.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.714D-05-0.310D-04-0.337D-04-0.580D-04 0.236D-03-0.153D-04
 Coeff-Com: -0.868D-04-0.404D-03 0.252D-03 0.118D-02 0.147D-02-0.780D-03
 Coeff-Com: -0.101D-01-0.434D-03 0.161D-01 0.147D-01-0.309D-01-0.156D+00
 Coeff-Com: -0.862D-02 0.117D+01
 Coeff:      0.714D-05-0.310D-04-0.337D-04-0.580D-04 0.236D-03-0.153D-04
 Coeff:     -0.868D-04-0.404D-03 0.252D-03 0.118D-02 0.147D-02-0.780D-03
 Coeff:     -0.101D-01-0.434D-03 0.161D-01 0.147D-01-0.309D-01-0.156D+00
 Coeff:     -0.862D-02 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.83D-05 DE=-6.41D-10 OVMax= 1.04D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.97D-08    CP:  1.00D+00
 E= -2747.58551906500     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551906500     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 2.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-06 0.134D-04-0.495D-04-0.126D-04-0.212D-05 0.116D-03
 Coeff-Com: -0.310D-04-0.333D-03-0.496D-04 0.184D-02 0.244D-02-0.187D-02
 Coeff-Com: -0.118D-01 0.896D-03 0.152D-01 0.828D-02-0.458D-01-0.129D+00
 Coeff-Com:  0.157D+00 0.100D+01
 Coeff:      0.355D-06 0.134D-04-0.495D-04-0.126D-04-0.212D-05 0.116D-03
 Coeff:     -0.310D-04-0.333D-03-0.496D-04 0.184D-02 0.244D-02-0.187D-02
 Coeff:     -0.118D-01 0.896D-03 0.152D-01 0.828D-02-0.458D-01-0.129D+00
 Coeff:      0.157D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=2.68D-06 DE=-1.82D-11 OVMax= 5.25D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.10D+00
 E= -2747.58551906492     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58551906500     IErMin=20 ErrMin= 1.57D-08
 ErrMax= 1.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 8.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-05 0.223D-04-0.163D-04 0.290D-04-0.314D-04 0.835D-04
 Coeff-Com: -0.885D-04-0.335D-03-0.509D-03 0.353D-03 0.338D-02-0.121D-02
 Coeff-Com: -0.538D-02-0.241D-02 0.118D-01 0.445D-01-0.241D-01-0.407D+00
 Coeff-Com:  0.277D+00 0.110D+01
 Coeff:     -0.735D-05 0.223D-04-0.163D-04 0.290D-04-0.314D-04 0.835D-04
 Coeff:     -0.885D-04-0.335D-03-0.509D-03 0.353D-03 0.338D-02-0.121D-02
 Coeff:     -0.538D-02-0.241D-02 0.118D-01 0.445D-01-0.241D-01-0.407D+00
 Coeff:      0.277D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=2.56D-06 DE= 8.09D-11 OVMax= 5.51D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  9.71D-01  1.69D+00
 E= -2747.58551906502     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551906502     IErMin=20 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-13 BMatP= 4.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.923D-05-0.237D-04-0.263D-04 0.155D-04 0.140D-03
 Coeff-Com:  0.223D-04-0.477D-03-0.450D-03 0.157D-03 0.327D-02 0.247D-04
 Coeff-Com: -0.361D-02-0.440D-02 0.634D-02 0.534D-01 0.619D-02-0.478D+00
 Coeff-Com: -0.106D+00 0.152D+01
 Coeff:      0.127D-04 0.923D-05-0.237D-04-0.263D-04 0.155D-04 0.140D-03
 Coeff:      0.223D-04-0.477D-03-0.450D-03 0.157D-03 0.327D-02 0.247D-04
 Coeff:     -0.361D-02-0.440D-02 0.634D-02 0.534D-01 0.619D-02-0.478D+00
 Coeff:     -0.106D+00 0.152D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=4.38D-06 DE=-1.03D-10 OVMax= 6.44D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.06D-09    CP:  1.00D+00  9.40D-01  2.80D+00  1.46D+00
 E= -2747.58551906507     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58551906507     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-05-0.427D-05-0.103D-04-0.428D-04 0.108D-03 0.232D-03
 Coeff-Com: -0.672D-04-0.748D-03-0.153D-02 0.330D-02 0.249D-02-0.196D-02
 Coeff-Com: -0.754D-02-0.129D-01 0.289D-01 0.170D+00-0.227D+00-0.545D+00
 Coeff-Com:  0.272D+00 0.132D+01
 Coeff:      0.323D-05-0.427D-05-0.103D-04-0.428D-04 0.108D-03 0.232D-03
 Coeff:     -0.672D-04-0.748D-03-0.153D-02 0.330D-02 0.249D-02-0.196D-02
 Coeff:     -0.754D-02-0.129D-01 0.289D-01 0.170D+00-0.227D+00-0.545D+00
 Coeff:      0.272D+00 0.132D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=1.68D-06 DE=-4.64D-11 OVMax= 6.09D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.02D+00  3.00D+00  2.18D+00  1.47D+00
 E= -2747.58551906503     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 6.77D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58551906507     IErMin=20 ErrMin= 6.77D-09
 ErrMax= 6.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05 0.843D-05-0.101D-04-0.619D-04 0.317D-04 0.193D-03
 Coeff-Com: -0.181D-03-0.715D-03-0.387D-03 0.986D-03 0.123D-02 0.200D-03
 Coeff-Com: -0.500D-02-0.273D-01 0.337D-01 0.271D+00-0.699D-01-0.958D+00
 Coeff-Com:  0.249D+00 0.150D+01
 Coeff:      0.144D-05 0.843D-05-0.101D-04-0.619D-04 0.317D-04 0.193D-03
 Coeff:     -0.181D-03-0.715D-03-0.387D-03 0.986D-03 0.123D-02 0.200D-03
 Coeff:     -0.500D-02-0.273D-01 0.337D-01 0.271D+00-0.699D-01-0.958D+00
 Coeff:      0.249D+00 0.150D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.48D-06 DE= 4.09D-11 OVMax= 6.54D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.07D-09    CP:  1.00D+00  1.15D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.96D+00
 E= -2747.58551906504     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 3.91D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58551906507     IErMin=20 ErrMin= 3.91D-09
 ErrMax= 3.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 7.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.95D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.171D-04-0.277D-04-0.743D-04 0.327D-04 0.264D-03 0.371D-03
 Coeff-Com: -0.112D-02-0.782D-03 0.863D-03 0.255D-02 0.359D-02-0.119D-01
 Coeff-Com: -0.583D-01 0.108D+00 0.208D+00-0.213D+00-0.523D+00 0.153D+00
 Coeff-Com:  0.133D+01
 Coeff:      0.171D-04-0.277D-04-0.743D-04 0.327D-04 0.264D-03 0.371D-03
 Coeff:     -0.112D-02-0.782D-03 0.863D-03 0.255D-02 0.359D-02-0.119D-01
 Coeff:     -0.583D-01 0.108D+00 0.208D+00-0.213D+00-0.523D+00 0.153D+00
 Coeff:      0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.05D-06 DE=-1.00D-11 OVMax= 4.00D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.43D-09    CP:  1.00D+00  1.20D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  2.69D+00  1.83D+00
 E= -2747.58551906497     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 1.63D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58551906507     IErMin=20 ErrMin= 1.63D-09
 ErrMax= 1.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 2.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.50D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.15D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.32D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.33D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.220D-03-0.357D-03-0.500D-03 0.411D-03 0.116D-02 0.999D-03
 Coeff-Com: -0.512D-03-0.287D-01-0.124D-01 0.111D+00 0.130D+00-0.298D+00
 Coeff-Com: -0.337D+00 0.535D+00 0.898D+00
 Coeff:      0.220D-03-0.357D-03-0.500D-03 0.411D-03 0.116D-02 0.999D-03
 Coeff:     -0.512D-03-0.287D-01-0.124D-01 0.111D+00 0.130D+00-0.298D+00
 Coeff:     -0.337D+00 0.535D+00 0.898D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.54D-09 MaxDP=4.92D-07 DE= 7.00D-11 OVMax= 1.79D-07

 Error on total polarization charges =  0.01478
 SCF Done:  E(UBHandHLYP) =  -2747.58551906     A.U. after   28 cycles
            NFock= 28  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739177418260D+03 PE=-9.627642389415D+03 EE= 2.580524354394D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Sat Jul 31 22:25:30 2021, MaxMem=  4294967296 cpu:      3878.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13484943D+03


 **** Warning!!: The largest beta MO coefficient is  0.14131140D+03

 Leave Link  801 at Sat Jul 31 22:25:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 22:25:31 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 22:25:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 22:29:51 2021, MaxMem=  4294967296 cpu:      4130.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 6.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-01 1.46D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-03 7.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-05 6.55D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-07 5.34D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-09 4.97D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-11 4.86D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-13 3.74D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-15 4.76D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-15 6.05D-09.
      3 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.86D-15 3.07D-09.
      1 vectors produced by pass 12 Test12= 5.06D-14 1.15D-09 XBig12= 8.99D-16 3.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 22:47:11 2021, MaxMem=  4294967296 cpu:     16621.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Sat Jul 31 22:47:21 2021, MaxMem=  4294967296 cpu:       154.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 22:47:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 22:50:47 2021, MaxMem=  4294967296 cpu:      3283.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.50471658D-01 3.71474537D+00 1.67798804D+00
 Polarizability= 1.78278351D+02 5.41747225D-01 1.46223022D+02
                -6.60674157D+00-6.79617631D-01 1.43155822D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000050061   -0.000414439   -0.000391323
      2        6           0.000536647   -0.000877861   -0.000025832
      3        1          -0.000235152   -0.000362700   -0.000489941
      4        1          -0.000100509    0.000065647    0.000315272
      5        1          -0.000318872    0.000168865   -0.000035445
      6        6          -0.000218394    0.000400398   -0.000673857
      7        7          -0.000539694   -0.001817748    0.000357782
      8        1          -0.000406560    0.000198729   -0.000039726
      9        1           0.000183812    0.000236045   -0.000034664
     10        1          -0.000291688    0.000044327    0.000195408
     11        8           0.000216371    0.000230872    0.000141655
     12        1           0.000124792    0.000329144    0.000887430
     13        8           0.001294795   -0.000558621    0.000112841
     14        1          -0.000001485    0.000466754    0.000751488
     15        8          -0.000097583   -0.001490486    0.001053694
     16        1           0.000519793   -0.000179579    0.000209508
     17        6          -0.000664628   -0.000399948   -0.000211920
     18        6           0.001717582    0.000709340   -0.000129358
     19        6           0.000347898   -0.000053060   -0.000119728
     20        8          -0.000430647   -0.000087318   -0.000162742
     21        1          -0.000097920    0.000139494    0.000337581
     22        1          -0.000551804   -0.000005780   -0.000148953
     23        7           0.001005188   -0.001648659    0.001464076
     24        1          -0.000534202   -0.000272069   -0.000236966
     25       29           0.000126173    0.004593636   -0.003053255
     26       17          -0.001446486    0.000570939   -0.001012469
     27        1          -0.000398429    0.000472169    0.001052420
     28        1           0.000210942   -0.000458091   -0.000112977
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004593636 RMS     0.000853850
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 31 22:50:47 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008106286 RMS     0.001723885
 Search for a local minimum.
 Step number  12 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17239D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.18D-03 DEPred=-2.58D-03 R= 4.58D-01
 Trust test= 4.58D-01 RLast= 6.45D-01 DXMaxT set to 1.20D+00
 ITU=  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00536  -0.00094   0.00001   0.00260   0.00274
     Eigenvalues ---    0.00458   0.00557   0.00886   0.01190   0.01235
     Eigenvalues ---    0.02263   0.02663   0.03451   0.03785   0.03988
     Eigenvalues ---    0.04279   0.04523   0.04612   0.04744   0.04792
     Eigenvalues ---    0.04882   0.04975   0.05138   0.05306   0.05733
     Eigenvalues ---    0.05869   0.06109   0.06878   0.07240   0.08098
     Eigenvalues ---    0.09544   0.09993   0.11956   0.13096   0.13245
     Eigenvalues ---    0.13559   0.14358   0.15201   0.15742   0.16124
     Eigenvalues ---    0.16378   0.17127   0.17824   0.18714   0.20026
     Eigenvalues ---    0.20300   0.20870   0.23644   0.24896   0.27737
     Eigenvalues ---    0.28159   0.30003   0.31732   0.33033   0.35033
     Eigenvalues ---    0.35605   0.36038   0.36081   0.36302   0.36335
     Eigenvalues ---    0.36604   0.36880   0.36970   0.37026   0.40164
     Eigenvalues ---    0.45581   0.47272   0.47440   0.47570   0.47746
     Eigenvalues ---    0.51570   0.51934   0.55879   0.55904   0.87709
     Eigenvalues ---    0.87991   1.12580   3.26998
 Eigenvalue     1 is  -5.36D-03 should be greater than     0.000000 Eigenvector:
                          D27       D29       D31       A45       D39
   1                    0.39962   0.38000   0.37345  -0.28008  -0.20000
                          D40       D33       D37       D34       D41
   1                   -0.18391   0.18332  -0.18022   0.16757  -0.16423
 Eigenvalue     2 is  -9.40D-04 should be greater than     0.000000 Eigenvector:
                          D17       D23       D16       D22       D18
   1                   -0.28515  -0.28076  -0.27986  -0.27547  -0.26339
                          D24       D20       D19       D21       D11
   1                   -0.25899  -0.24314  -0.23785  -0.22138   0.21722
 RFO step:  Lambda=-5.68077119D-03 EMin=-5.35730274D-03
 I=     1 Eig=   -5.36D-03 Dot1= -7.17D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -9.40D-04 Dot1=  1.29D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  8.46D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.99D-04.
 Quintic linear search produced a step of -0.28233.
 Iteration  1 RMS(Cart)=  0.17324412 RMS(Int)=  0.00648767
 Iteration  2 RMS(Cart)=  0.01433805 RMS(Int)=  0.00005325
 Iteration  3 RMS(Cart)=  0.00006014 RMS(Int)=  0.00004633
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004633
 ITry= 1 IFail=0 DXMaxC= 6.77D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88453   0.00064   0.00078  -0.00389  -0.00311   2.88142
    R2        2.04966  -0.00007   0.00017  -0.00103  -0.00086   2.04879
    R3        2.05247   0.00001   0.00121  -0.00035   0.00086   2.05333
    R4        2.04886   0.00005  -0.00017  -0.00030  -0.00047   2.04839
    R5        2.86729   0.00092   0.00111   0.00006   0.00117   2.86846
    R6        2.78545  -0.00077   0.00028  -0.00322  -0.00294   2.78251
    R7        2.05296   0.00043   0.00074   0.00051   0.00125   2.05421
    R8        2.46775   0.00052  -0.00118   0.00216   0.00099   2.46873
    R9        2.29889   0.00093   0.00099  -0.00201  -0.00102   2.29787
   R10        1.91100  -0.00014  -0.00034   0.00056   0.00023   1.91123
   R11        1.90873  -0.00006  -0.00024  -0.00042  -0.00066   1.90807
   R12        3.78313   0.00095   0.01587   0.00159   0.01746   3.80060
   R13        1.81394  -0.00047  -0.00045  -0.00040  -0.00084   1.81310
   R14        2.05597   0.00035   0.00062  -0.00075  -0.00013   2.05584
   R15        2.29897   0.00186   0.00191  -0.00206  -0.00015   2.29882
   R16        3.97607   0.00055  -0.03209   0.04628   0.01419   3.99027
   R17        2.05106   0.00054   0.00016  -0.00139  -0.00123   2.04983
   R18        2.87026   0.00113  -0.00076  -0.00135  -0.00211   2.86815
   R19        2.87881  -0.00001  -0.00124   0.00342   0.00218   2.88099
   R20        2.77979  -0.00143  -0.00041  -0.00148  -0.00189   2.77790
   R21        2.46690  -0.00060  -0.00206   0.00196  -0.00010   2.46680
   R22        2.04825   0.00034   0.00017  -0.00001   0.00015   2.04841
   R23        2.05213   0.00005  -0.00021  -0.00048  -0.00069   2.05144
   R24        1.81364  -0.00054   0.00010  -0.00101  -0.00091   1.81273
   R25        1.91364  -0.00025   0.00009  -0.00003   0.00006   1.91370
   R26        1.90947  -0.00028  -0.00022  -0.00057  -0.00079   1.90868
   R27        4.50298   0.00131   0.02196  -0.06732  -0.04536   4.45762
    A1        1.95472   0.00057   0.00147  -0.00089   0.00058   1.95530
    A2        1.93620   0.00000  -0.00103   0.00109   0.00006   1.93627
    A3        1.90326  -0.00026  -0.00060   0.00177   0.00117   1.90443
    A4        1.89300  -0.00019   0.00247   0.00264   0.00511   1.89811
    A5        1.87584  -0.00039  -0.00222  -0.00376  -0.00598   1.86986
    A6        1.89915   0.00025  -0.00017  -0.00103  -0.00120   1.89794
    A7        1.95523   0.00166  -0.00133   0.00848   0.00717   1.96240
    A8        1.95175   0.00146  -0.00312  -0.00035  -0.00347   1.94828
    A9        1.91156  -0.00107   0.00003  -0.00248  -0.00245   1.90911
   A10        1.89362  -0.00345   0.00058  -0.00133  -0.00073   1.89290
   A11        1.85381   0.00092   0.00170  -0.00648  -0.00477   1.84904
   A12        1.89441   0.00042   0.00248   0.00172   0.00421   1.89862
   A13        2.07199   0.00308   0.00360  -0.00331   0.00028   2.07226
   A14        2.13537  -0.00195   0.00050   0.00053   0.00102   2.13639
   A15        2.07573  -0.00113  -0.00409   0.00267  -0.00142   2.07431
   A16        1.92165   0.00084  -0.00123  -0.00685  -0.00809   1.91356
   A17        1.92731   0.00152   0.00137   0.00334   0.00461   1.93192
   A18        1.99157  -0.00444  -0.00318   0.00801   0.00475   1.99632
   A19        1.85482  -0.00051   0.00040   0.00048   0.00095   1.85577
   A20        1.89939   0.00191   0.00018  -0.01386  -0.01367   1.88572
   A21        1.86331   0.00094   0.00277   0.00865   0.01135   1.87466
   A22        1.98581   0.00150   0.00246  -0.00700  -0.00455   1.98127
   A23        1.97996   0.00604   0.00080  -0.00357  -0.00276   1.97720
   A24        1.82508  -0.00010   0.00086   0.00679   0.00773   1.83280
   A25        1.90943   0.00040   0.00181   0.01010   0.01194   1.92137
   A26        1.87929  -0.00158  -0.00180   0.00419   0.00241   1.88169
   A27        1.99945  -0.00096  -0.00031  -0.01254  -0.01291   1.98654
   A28        1.87212   0.00154  -0.00358  -0.00183  -0.00551   1.86661
   A29        1.96960   0.00058   0.00270  -0.00504  -0.00246   1.96714
   A30        2.12150   0.00421  -0.00227   0.00593   0.00365   2.12515
   A31        2.07626  -0.00289  -0.00020   0.00059   0.00038   2.07665
   A32        2.08487  -0.00137   0.00242  -0.00629  -0.00388   2.08099
   A33        1.95321   0.00041  -0.00064   0.01121   0.01055   1.96376
   A34        1.86276  -0.00007   0.00030   0.00541   0.00564   1.86840
   A35        1.89816   0.00030   0.00180  -0.00952  -0.00770   1.89046
   A36        1.90111  -0.00012   0.00037   0.00151   0.00184   1.90295
   A37        1.95001  -0.00092  -0.00251  -0.00845  -0.01095   1.93906
   A38        1.89578   0.00044   0.00084   0.00027   0.00110   1.89688
   A39        1.98829  -0.00029  -0.00129  -0.00061  -0.00190   1.98639
   A40        1.92153   0.00135   0.00109  -0.00152  -0.00043   1.92109
   A41        1.92250  -0.00088   0.00046   0.00094   0.00140   1.92390
   A42        1.85810  -0.00038  -0.00176  -0.00361  -0.00538   1.85272
   A43        1.64972   0.00165   0.00010  -0.02017  -0.01995   1.62977
   A44        1.65701   0.00037   0.01361  -0.00595   0.00792   1.66493
   A45        1.90655   0.00161  -0.03255   0.15456   0.12203   2.02859
    D1        1.05207   0.00149   0.01671   0.00877   0.02549   1.07756
    D2       -3.10091  -0.00074   0.01427   0.01294   0.02721  -3.07370
    D3       -1.00018   0.00002   0.01539   0.01321   0.02861  -0.97157
    D4       -1.06582   0.00133   0.01324   0.00523   0.01848  -1.04735
    D5        1.06438  -0.00089   0.01080   0.00940   0.02019   1.08458
    D6       -3.11808  -0.00014   0.01193   0.00967   0.02160  -3.09648
    D7        3.12599   0.00118   0.01447   0.00471   0.01918  -3.13802
    D8       -1.02699  -0.00104   0.01203   0.00887   0.02090  -1.00609
    D9        1.07374  -0.00029   0.01315   0.00915   0.02230   1.09604
   D10       -0.97520  -0.00001   0.00767   0.08431   0.09199  -0.88321
   D11        2.18134  -0.00048   0.00675   0.09318   0.09994   2.28128
   D12       -3.13828  -0.00053   0.01211   0.07998   0.09208  -3.04621
   D13        0.01825  -0.00100   0.01119   0.08885   0.10003   0.11829
   D14        1.11126   0.00020   0.00802   0.08199   0.09001   1.20127
   D15       -2.01539  -0.00027   0.00710   0.09087   0.09797  -1.91742
   D16       -0.13853  -0.00105   0.01038  -0.12686  -0.11648  -0.25501
   D17        1.90433  -0.00026   0.01095  -0.12841  -0.11747   1.78686
   D18       -2.28009  -0.00100   0.01333  -0.10920  -0.09586  -2.37595
   D19        2.02663  -0.00041   0.00703  -0.11726  -0.11023   1.91640
   D20       -2.21369   0.00039   0.00760  -0.11881  -0.11122  -2.32491
   D21       -0.11493  -0.00035   0.00998  -0.09960  -0.08961  -0.20454
   D22       -2.24924  -0.00092   0.01068  -0.12470  -0.11403  -2.36327
   D23       -0.20637  -0.00012   0.01124  -0.12624  -0.11502  -0.32139
   D24        1.89239  -0.00086   0.01362  -0.10704  -0.09341   1.79898
   D25       -0.01569  -0.00022   0.00958   0.04639   0.05596   0.04027
   D26        3.11148   0.00022   0.01050   0.03781   0.04831  -3.12339
   D27        2.53688  -0.00180   0.05306  -0.18970  -0.13666   2.40021
   D28       -1.83010   0.00007   0.02168  -0.03665  -0.01499  -1.84509
   D29        0.38323  -0.00123   0.05673  -0.17587  -0.11918   0.26405
   D30        2.29944   0.00065   0.02534  -0.02282   0.00249   2.30193
   D31       -1.61208  -0.00204   0.05474  -0.17413  -0.11934  -1.73142
   D32        0.30413  -0.00016   0.02336  -0.02108   0.00233   0.30646
   D33       -0.02835   0.00811  -0.01380  -0.07991  -0.09372  -0.12207
   D34        3.07726   0.00653  -0.01540  -0.07289  -0.08829   2.98898
   D35       -2.85520   0.00682   0.08554   0.01142   0.09673  -2.75847
   D36        1.73782   0.00563   0.07514   0.00626   0.08164   1.81945
   D37        1.74489  -0.00003  -0.00821   0.07218   0.06398   1.80887
   D38       -1.36055   0.00159  -0.00654   0.06499   0.05845  -1.30210
   D39       -2.44833  -0.00014  -0.00556   0.08220   0.07660  -2.37174
   D40        0.72941   0.00148  -0.00390   0.07500   0.07107   0.80048
   D41       -0.24758   0.00116  -0.00506   0.06512   0.06009  -0.18748
   D42        2.93017   0.00277  -0.00340   0.05793   0.05456   2.98473
   D43        0.93019   0.00026  -0.00544   0.02825   0.02282   0.95302
   D44       -1.12523   0.00018  -0.00566   0.01390   0.00821  -1.11702
   D45        3.06357   0.00028  -0.00538   0.01786   0.01246   3.07603
   D46       -1.11205   0.00072  -0.00760   0.02054   0.01299  -1.09906
   D47        3.11571   0.00064  -0.00781   0.00619  -0.00162   3.11409
   D48        1.02133   0.00074  -0.00754   0.01015   0.00263   1.02396
   D49        3.02197  -0.00109  -0.00469   0.03722   0.03254   3.05451
   D50        0.96654  -0.00117  -0.00491   0.02287   0.01793   0.98447
   D51       -1.12784  -0.00106  -0.00463   0.02683   0.02218  -1.10566
   D52        2.73594  -0.00045   0.01874  -0.00908   0.00967   2.74560
   D53        0.69202  -0.00027   0.01997  -0.00432   0.01566   0.70768
   D54       -1.59151  -0.00058   0.01726  -0.00020   0.01705  -1.57446
   D55        2.64777  -0.00040   0.01849   0.00456   0.02304   2.67080
   D56        0.62690  -0.00024   0.01602  -0.02143  -0.00541   0.62149
   D57       -1.41702  -0.00005   0.01725  -0.01667   0.00059  -1.41643
   D58        3.12728   0.00071   0.00153   0.05403   0.05556  -3.10035
   D59       -0.04953  -0.00071  -0.00015   0.06115   0.06100   0.01148
         Item               Value     Threshold  Converged?
 Maximum Force            0.008106     0.000450     NO 
 RMS     Force            0.001724     0.000300     NO 
 Maximum Displacement     0.676540     0.001800     NO 
 RMS     Displacement     0.175023     0.001200     NO 
 Predicted change in Energy=-1.438907D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 22:50:47 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.346886   -1.595621   -0.121513
      2          6           0       -2.891500   -0.140730   -0.151048
      3          1           0       -4.195061   -1.742968    0.537518
      4          1           0       -2.539247   -2.248931    0.197165
      5          1           0       -3.660711   -1.889615   -1.116528
      6          6           0       -2.429125    0.349329    1.209149
      7          7           0       -1.799780    0.066728   -1.117065
      8          1           0       -3.729353    0.494008   -0.428120
      9          1           0       -1.411814   -0.826924   -1.388645
     10          1           0       -2.148330    0.493753   -1.963038
     11          8           0       -3.206195    0.160434    2.242181
     12          1           0       -4.010385   -0.319507    2.033664
     13          8           0       -1.373338    0.931355    1.367791
     14          1           0        2.515093    0.647570    1.282845
     15          8           0        1.196141   -0.031839   -1.254557
     16          1           0        4.711667    1.237852    0.262482
     17          6           0        2.530301    1.169053    0.328191
     18          6           0        2.277641    0.092809   -0.711740
     19          6           0        3.857792    1.897387    0.150525
     20          8           0        3.234631   -0.743809   -1.008802
     21          1           0        3.945571    2.663171    0.912667
     22          1           0        4.042771   -0.599916   -0.512442
     23          7           0        1.375364    2.077806    0.293740
     24          1           0        3.917001    2.369476   -0.825231
     25         29           0       -0.297037    1.217499   -0.437091
     26         17           0       -0.878901    3.116653   -1.709459
     27          1           0        1.541477    2.825985   -0.368199
     28          1           0        1.252343    2.520553    1.193184
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524781   0.000000
     3  H    1.084175   2.177283   0.000000
     4  H    1.086577   2.165605   1.764529   0.000000
     5  H    1.083962   2.140663   1.744392   1.764250   0.000000
     6  C    2.528987   1.517922   2.819100   2.790554   3.455206
     7  N    2.479528   1.472440   3.427829   2.763383   2.700063
     8  H    2.146355   1.087041   2.480605   3.054676   2.481991
     9  H    2.437421   2.047432   3.506523   2.409979   2.502178
    10  H    3.032034   2.058683   3.929988   3.513062   2.946917
    11  O    2.947977   2.432545   2.739830   3.229852   3.961087
    12  H    2.591039   2.461063   2.073354   3.042967   3.537120
    13  O    3.535324   2.400219   3.975358   3.583842   4.400203
    14  H    6.431712   5.648780   7.162148   5.925771   7.094706
    15  O    4.936425   4.235375   5.933343   4.579969   5.201864
    16  H    8.550806   7.738194   9.396315   8.045972   9.043198
    17  C    6.510528   5.598315   7.331724   6.115561   7.054877
    18  C    5.902072   5.204703   6.842996   5.432518   6.273585
    19  C    8.011397   7.056757   8.845925   7.623400   8.513207
    20  O    6.695463   6.215218   7.654395   6.087480   6.990724
    21  H    8.508040   7.465848   9.264161   8.166611   9.094010
    22  H    7.466678   6.958849   8.382772   6.822444   7.834020
    23  N    5.997178   4.829687   6.759244   5.835594   6.564400
    24  H    8.305495   7.287753   9.196457   8.003630   8.697495
    25  Cu   4.161107   2.942422   4.990874   4.176831   4.629265
    26  Cl   5.551400   4.133974   6.297756   5.931395   5.757843
    27  H    6.596025   5.338524   7.389420   6.536567   7.061136
    28  H    6.310643   5.104980   6.948505   6.173830   6.994459
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.426358   0.000000
     8  H    2.095752   2.092956   0.000000
     9  H    3.027710   1.011378   2.835217   0.000000
    10  H    3.187864   1.009707   2.203544   1.617582   0.000000
    11  O    1.306397   3.642982   2.741436   4.168642   4.349028
    12  H    1.904612   3.868209   2.607904   4.326920   4.483555
    13  O    1.215980   2.665322   2.994557   3.269704   3.447684
    14  H    4.953753   4.971427   6.476426   4.973087   5.683919
    15  O    4.399738   3.000694   5.021953   2.729757   3.458856
    16  H    7.257862   6.758226   8.501826   6.669823   7.250254
    17  C    5.103327   4.696115   6.341211   4.740435   5.253128
    18  C    5.090114   4.097601   6.027053   3.862148   4.616895
    19  C    6.560678   6.079986   7.737511   6.128594   6.520034
    20  O    6.180000   5.100391   7.096933   4.662686   5.605212
    21  H    6.788115   6.623473   8.087486   6.795467   7.078960
    22  H    6.763903   5.911463   7.849184   5.529174   6.452137
    23  N    4.277821   4.014518   5.393296   4.363054   4.474226
    24  H    6.963692   6.170041   7.883007   6.239445   6.449897
    25  Cu   2.830129   2.011188   3.507751   2.515522   2.505915
    26  Cl   4.310400   3.240524   4.079849   3.992332   2.924954
    27  H    4.938374   4.397534   5.763971   4.806973   4.647311
    28  H    4.274070   4.546864   5.617189   4.996917   5.063026
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959449   0.000000
    13  O    2.172152   2.993669   0.000000
    14  H    5.821578   6.639339   3.899699   0.000000
    15  O    5.625363   6.164662   3.795613   2.939327   0.000000
    16  H    8.232410   9.035299   6.192167   2.492892   4.033912
    17  C    6.130910   6.921345   4.046686   1.087906   2.393160
    18  C    6.229179   6.873609   4.284536   2.083869   1.216482
    19  C    7.569145   8.388626   5.457076   2.155698   3.574990
    20  O    7.271231   7.869364   5.448647   2.775846   2.173186
    21  H    7.692793   8.570311   5.612229   2.499189   4.418065
    22  H    7.791893   8.450716   5.934164   2.667035   2.996122
    23  N    5.335113   6.146604   3.165960   2.079155   2.622966
    24  H    8.064044   8.845753   5.904678   3.061746   3.654273
    25  Cu   4.093787   4.717623   2.120826   3.345306   2.111558
    26  Cl   5.456280   5.968614   3.806503   5.154557   3.798124
    27  H    6.038182   6.818082   3.885799   2.901615   3.011984
    28  H    5.152584   6.038928   3.074125   2.260673   3.536849
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.183439   0.000000
    18  C    2.860894   1.517759   0.000000
    19  C    1.084722   1.524555   2.548898   0.000000
    20  O    2.779349   2.437760   1.305377   2.950980   0.000000
    21  H    1.743897   2.139390   3.468061   1.083970   3.975549
    22  H    2.103645   2.474567   1.906640   2.590418   0.959254
    23  N    3.440554   1.470000   2.401105   2.493092   3.621464
    24  H    1.759314   2.166641   2.807774   1.085575   3.192471
    25  Cu   5.057363   2.929478   2.822998   4.250899   4.079983
    26  Cl   6.218753   4.423554   4.483618   5.232821   5.684649
    27  H    3.601392   2.051380   2.851352   2.548860   4.002571
    28  H    3.805055   2.051327   3.251755   2.874690   4.408432
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.562039   0.000000
    23  N    2.707708   3.864607   0.000000
    24  H    1.762771   2.988469   2.792326   0.000000
    25  Cu   4.680975   4.705593   2.017714   4.385865   0.000000
    26  Cl   5.509693   6.282404   3.189628   4.933640   2.358871
    27  H    2.728881   4.244300   1.012684   2.461786   2.443789
    28  H    2.711550   4.520285   1.010029   3.346225   2.599293
                   26         27         28
    26  Cl   0.000000
    27  H    2.782391   0.000000
    28  H    3.650052   1.617036   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.71D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.556642    1.525830   -1.002974
      2          6           0        2.823225    0.297132   -0.476328
      3          1           0        4.506254    1.678179   -0.502511
      4          1           0        2.951347    2.420254   -0.883498
      5          1           0        3.769582    1.387551   -2.056781
      6          6           0        2.482361    0.413677    0.998228
      7          7           0        1.579761    0.045533   -1.223707
      8          1           0        3.467703   -0.573664   -0.565880
      9          1           0        1.340028    0.862516   -1.769559
     10          1           0        1.706033   -0.709053   -1.882617
     11          8           0        3.427405    0.745561    1.836929
     12          1           0        4.270102    0.922490    1.413726
     13          8           0        1.368266    0.186859    1.429449
     14          1           0       -2.355009    1.342683    1.524032
     15          8           0       -1.323476    0.802495   -1.174816
     16          1           0       -4.752628    0.986638    0.941655
     17          6           0       -2.616094    0.552245    0.823616
     18          6           0       -2.314366    1.127141   -0.548262
     19          6           0       -4.072773    0.144468    1.013543
     20          8           0       -3.120415    2.019000   -1.057066
     21          1           0       -4.195017   -0.279081    2.003824
     22          1           0       -3.857280    2.245552   -0.486214
     23          7           0       -1.682289   -0.563067    1.035714
     24          1           0       -4.369874   -0.597478    0.278885
     25         29           0       -0.001640   -0.419918   -0.071577
     26         17           0       -0.004579   -2.715143   -0.615824
     27          1           0       -2.090508   -1.426789    0.699752
     28          1           0       -1.515826   -0.696303    2.022981
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7385889      0.3234847      0.2900712
 Leave Link  202 at Sat Jul 31 22:50:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.4235804994 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2216
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    296.544 Ang**2
 GePol: Cavity volume                                =    304.527 Ang**3
 Leave Link  301 at Sat Jul 31 22:50:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.08D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 22:50:48 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 22:50:48 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995196    0.097224    0.011367    0.001641 Ang=  11.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04369255438    
 Leave Link  401 at Sat Jul 31 22:50:51 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14731968.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2214.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.51D-15 for   1965   1712.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2214.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.19D-10 for   1812   1790.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    625.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.15D-15 for   1808    108.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    491.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.70D-16 for   2211   2083.
 E= -2747.51650177221    
 DIIS: error= 1.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51650177221     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01
 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.72D-01 MaxDP=2.15D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.79D-02    CP:  3.00D+00
 E= -2746.17098876044     Delta-E=        1.345513011767 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.54D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51650177221     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 5.54D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D+01 BMatP= 2.54D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D+00 0.165D-01
 Coeff:      0.984D+00 0.165D-01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.386 Goal=   None    Shift=    0.000
 RMSDP=2.38D-01 MaxDP=3.04D+01 DE= 1.35D+00 OVMax= 2.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-02    CP:  7.98D-01  2.51D-02
 E= -2747.58165033066     Delta-E=       -1.410661570226 Rises=F Damp=F
 DIIS: error= 2.53D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58165033066     IErMin= 3 ErrMin= 2.53D-03
 ErrMax= 2.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-02 BMatP= 2.54D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-01 0.329D-01 0.103D+01
 Coeff:     -0.641D-01 0.329D-01 0.103D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.52D-03 MaxDP=4.50D-01 DE=-1.41D+00 OVMax= 1.32D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-03    CP:  8.38D-01  4.45D-02  1.02D+00
 E= -2747.58594760452     Delta-E=       -0.004297273856 Rises=F Damp=F
 DIIS: error= 4.99D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58594760452     IErMin= 4 ErrMin= 4.99D-04
 ErrMax= 4.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-03 BMatP= 2.04D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-01 0.889D-03 0.158D+00 0.865D+00
 Coeff:     -0.239D-01 0.889D-03 0.158D+00 0.865D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.83D-04 MaxDP=3.14D-02 DE=-4.30D-03 OVMax= 4.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  8.38D-01  4.27D-02  1.01D+00  9.54D-01
 E= -2747.58618601827     Delta-E=       -0.000238413752 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58618601827     IErMin= 5 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-04 BMatP= 1.10D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-02-0.250D-02-0.416D-02 0.359D+00 0.654D+00
 Coeff:     -0.562D-02-0.250D-02-0.416D-02 0.359D+00 0.654D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.24D-02 DE=-2.38D-04 OVMax= 2.29D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.84D-05    CP:  8.37D-01  4.21D-02  1.01D+00  9.69D-01  1.04D+00
 E= -2747.58627769737     Delta-E=       -0.000091679098 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58627769737     IErMin= 6 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-05 BMatP= 3.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03-0.768D-03-0.139D-01-0.110D-03 0.178D+00 0.837D+00
 Coeff:     -0.126D-03-0.768D-03-0.139D-01-0.110D-03 0.178D+00 0.837D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.03D-05 MaxDP=8.76D-03 DE=-9.17D-05 OVMax= 2.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-05    CP:  8.37D-01  4.19D-02  1.01D+00  9.69D-01  1.15D+00
                    CP:  1.35D+00
 E= -2747.58630909756     Delta-E=       -0.000031400192 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58630909756     IErMin= 7 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-05 BMatP= 3.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-03 0.148D-03-0.470D-02-0.652D-01-0.542D-01 0.336D+00
 Coeff-Com:  0.787D+00
 Coeff:      0.903D-03 0.148D-03-0.470D-02-0.652D-01-0.542D-01 0.336D+00
 Coeff:      0.787D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.96D-05 MaxDP=7.99D-03 DE=-3.14D-05 OVMax= 2.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  8.36D-01  4.16D-02  1.01D+00  9.65D-01  1.24D+00
                    CP:  1.66D+00  1.52D+00
 E= -2747.58633205011     Delta-E=       -0.000022952550 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58633205011     IErMin= 8 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-03 0.270D-03 0.289D-02-0.110D-02-0.638D-01-0.263D+00
 Coeff-Com:  0.565D-01 0.127D+01
 Coeff:      0.304D-03 0.270D-03 0.289D-02-0.110D-02-0.638D-01-0.263D+00
 Coeff:      0.565D-01 0.127D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.71D-05 MaxDP=6.89D-03 DE=-2.30D-05 OVMax= 3.49D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  8.36D-01  4.16D-02  1.01D+00  9.60D-01  1.34D+00
                    CP:  2.08D+00  2.25D+00  2.50D+00
 E= -2747.58636041161     Delta-E=       -0.000028361501 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58636041161     IErMin= 9 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-03-0.415D-04 0.467D-02 0.629D-01 0.227D-01-0.438D+00
 Coeff-Com: -0.710D+00 0.574D+00 0.148D+01
 Coeff:     -0.620D-03-0.415D-04 0.467D-02 0.629D-01 0.227D-01-0.438D+00
 Coeff:     -0.710D+00 0.574D+00 0.148D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.16D-02 DE=-2.84D-05 OVMax= 5.97D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.46D-05    CP:  8.37D-01  4.16D-02  1.01D+00  9.56D-01  1.51D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2747.58639790583     Delta-E=       -0.000037494215 Rises=F Damp=F
 DIIS: error= 7.76D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58639790583     IErMin=10 ErrMin= 7.76D-05
 ErrMax= 7.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-06 BMatP= 8.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-03-0.210D-03-0.978D-04 0.950D-02 0.628D-01 0.159D+00
 Coeff-Com: -0.279D+00-0.119D+01 0.442D+00 0.180D+01
 Coeff:     -0.489D-03-0.210D-03-0.978D-04 0.950D-02 0.628D-01 0.159D+00
 Coeff:     -0.279D+00-0.119D+01 0.442D+00 0.180D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=1.84D-02 DE=-3.75D-05 OVMax= 9.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.64D-05    CP:  8.37D-01  4.18D-02  1.01D+00  9.40D-01  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58642922018     Delta-E=       -0.000031314355 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58642922018     IErMin=11 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-06 BMatP= 4.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04-0.736D-04-0.401D-02-0.402D-02 0.282D-01 0.188D+00
 Coeff-Com:  0.119D+00-0.543D+00-0.413D+00 0.601D+00 0.103D+01
 Coeff:     -0.268D-04-0.736D-04-0.401D-02-0.402D-02 0.282D-01 0.188D+00
 Coeff:      0.119D+00-0.543D+00-0.413D+00 0.601D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.37D-05 MaxDP=8.76D-03 DE=-3.13D-05 OVMax= 4.00D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.17D-05    CP:  8.38D-01  4.19D-02  1.01D+00  9.37D-01  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00
 E= -2747.58643352674     Delta-E=       -0.000004306557 Rises=F Damp=F
 DIIS: error= 7.55D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58643352674     IErMin=12 ErrMin= 7.55D-06
 ErrMax= 7.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-07 BMatP= 1.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03 0.268D-04-0.227D-02 0.135D-03 0.241D-02 0.343D-01
 Coeff-Com:  0.828D-01 0.191D-01-0.228D+00-0.783D-01 0.283D+00 0.886D+00
 Coeff:      0.113D-03 0.268D-04-0.227D-02 0.135D-03 0.241D-02 0.343D-01
 Coeff:      0.828D-01 0.191D-01-0.228D+00-0.783D-01 0.283D+00 0.886D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.02D-03 DE=-4.31D-06 OVMax= 9.61D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  8.38D-01  4.20D-02  1.01D+00  9.39D-01  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.22D+00
 E= -2747.58643383507     Delta-E=       -0.000000308325 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58643383507     IErMin=13 ErrMin= 3.43D-06
 ErrMax= 3.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-08 BMatP= 2.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-04 0.118D-04-0.355D-03 0.218D-02-0.210D-03-0.210D-01
 Coeff-Com: -0.120D-01 0.533D-01 0.283D-01-0.467D-01-0.144D+00 0.143D+00
 Coeff-Com:  0.997D+00
 Coeff:      0.417D-04 0.118D-04-0.355D-03 0.218D-02-0.210D-03-0.210D-01
 Coeff:     -0.120D-01 0.533D-01 0.283D-01-0.467D-01-0.144D+00 0.143D+00
 Coeff:      0.997D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.57D-03 DE=-3.08D-07 OVMax= 2.48D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  8.38D-01  4.20D-02  1.01D+00  9.41D-01  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.26D+00  1.51D+00
 E= -2747.58643386825     Delta-E=       -0.000000033186 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58643386825     IErMin=14 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-09 BMatP= 4.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05-0.627D-06 0.160D-03 0.314D-03 0.457D-03-0.632D-02
 Coeff-Com: -0.144D-01-0.634D-02 0.373D-01 0.221D-01-0.749D-01-0.112D+00
 Coeff-Com:  0.258D+00 0.896D+00
 Coeff:     -0.212D-05-0.627D-06 0.160D-03 0.314D-03 0.457D-03-0.632D-02
 Coeff:     -0.144D-01-0.634D-02 0.373D-01 0.221D-01-0.749D-01-0.112D+00
 Coeff:      0.258D+00 0.896D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=5.49D-04 DE=-3.32D-08 OVMax= 5.88D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.37D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.26D+00  1.62D+00  1.44D+00
 E= -2747.58643387598     Delta-E=       -0.000000007728 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58643387598     IErMin=15 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-09 BMatP= 7.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-05-0.129D-05 0.874D-04-0.331D-03 0.495D-04 0.249D-02
 Coeff-Com:  0.560D-05-0.914D-02 0.398D-03 0.112D-01 0.118D-01-0.447D-01
 Coeff-Com: -0.141D+00 0.153D+00 0.102D+01
 Coeff:     -0.632D-05-0.129D-05 0.874D-04-0.331D-03 0.495D-04 0.249D-02
 Coeff:      0.560D-05-0.914D-02 0.398D-03 0.112D-01 0.118D-01-0.447D-01
 Coeff:     -0.141D+00 0.153D+00 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=2.47D-04 DE=-7.73D-09 OVMax= 5.14D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.26D+00  1.64D+00  1.71D+00  1.53D+00
 E= -2747.58643388105     Delta-E=       -0.000000005069 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58643388105     IErMin=16 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-09 BMatP= 2.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-05 0.526D-06-0.102D-03 0.107D-03-0.257D-03 0.870D-03
 Coeff-Com:  0.555D-02 0.900D-02-0.145D-01-0.166D-01 0.244D-01 0.640D-01
 Coeff-Com: -0.649D-01-0.472D+00-0.378D+00 0.184D+01
 Coeff:      0.295D-05 0.526D-06-0.102D-03 0.107D-03-0.257D-03 0.870D-03
 Coeff:      0.555D-02 0.900D-02-0.145D-01-0.166D-01 0.244D-01 0.640D-01
 Coeff:     -0.649D-01-0.472D+00-0.378D+00 0.184D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=2.16D-04 DE=-5.07D-09 OVMax= 8.70D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.84D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.26D+00  1.66D+00  1.91D+00  1.91D+00
                    CP:  2.37D+00
 E= -2747.58643388779     Delta-E=       -0.000000006745 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58643388779     IErMin=17 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-09 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-05 0.568D-06-0.170D-04 0.598D-04-0.168D-03-0.165D-02
 Coeff-Com:  0.789D-04 0.536D-02 0.994D-03-0.759D-02-0.815D-02 0.235D-01
 Coeff-Com:  0.118D+00-0.428D-01-0.657D+00-0.314D+00 0.188D+01
 Coeff:      0.296D-05 0.568D-06-0.170D-04 0.598D-04-0.168D-03-0.165D-02
 Coeff:      0.789D-04 0.536D-02 0.994D-03-0.759D-02-0.815D-02 0.235D-01
 Coeff:      0.118D+00-0.428D-01-0.657D+00-0.314D+00 0.188D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=7.01D-05 DE=-6.74D-09 OVMax= 1.07D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.86D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.25D+00  1.64D+00  2.00D+00  2.27D+00
                    CP:  3.00D+00  2.05D+00
 E= -2747.58643389354     Delta-E=       -0.000000005744 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58643389354     IErMin=18 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-06-0.179D-07 0.810D-04-0.102D-03-0.753D-04-0.174D-02
 Coeff-Com: -0.348D-02-0.172D-02 0.104D-01 0.437D-02-0.201D-01-0.268D-01
 Coeff-Com:  0.121D+00 0.287D+00-0.152D+00-0.144D+01 0.115D+01 0.107D+01
 Coeff:     -0.645D-06-0.179D-07 0.810D-04-0.102D-03-0.753D-04-0.174D-02
 Coeff:     -0.348D-02-0.172D-02 0.104D-01 0.437D-02-0.201D-01-0.268D-01
 Coeff:      0.121D+00 0.287D+00-0.152D+00-0.144D+01 0.115D+01 0.107D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=9.25D-05 DE=-5.74D-09 OVMax= 8.80D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.25D+00  1.64D+00  2.01D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00
 E= -2747.58643389605     Delta-E=       -0.000000002510 Rises=F Damp=F
 DIIS: error= 2.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58643389605     IErMin=19 ErrMin= 2.14D-07
 ErrMax= 2.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-10 BMatP= 5.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05-0.307D-06 0.494D-04-0.630D-04-0.227D-04-0.170D-03
 Coeff-Com: -0.141D-02-0.200D-02 0.382D-02 0.354D-02-0.422D-02-0.190D-01
 Coeff-Com: -0.365D-02 0.119D+00 0.202D+00-0.404D+00-0.318D+00 0.391D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.197D-05-0.307D-06 0.494D-04-0.630D-04-0.227D-04-0.170D-03
 Coeff:     -0.141D-02-0.200D-02 0.382D-02 0.354D-02-0.422D-02-0.190D-01
 Coeff:     -0.365D-02 0.119D+00 0.202D+00-0.404D+00-0.318D+00 0.391D+00
 Coeff:      0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.95D-07 MaxDP=5.64D-05 DE=-2.51D-09 OVMax= 4.21D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  8.38D-01  4.20D-02  1.01D+00  9.42D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.25D+00  1.65D+00  2.01D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  1.50D+00
 E= -2747.58643389635     Delta-E=       -0.000000000305 Rises=F Damp=F
 DIIS: error= 6.77D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58643389635     IErMin=20 ErrMin= 6.77D-08
 ErrMax= 6.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-06-0.129D-06 0.726D-05-0.115D-04 0.132D-04 0.295D-03
 Coeff-Com: -0.110D-05-0.759D-03-0.153D-03 0.104D-02 0.165D-02-0.423D-02
 Coeff-Com: -0.246D-01 0.132D-02 0.118D+00 0.829D-01-0.346D+00-0.253D-01
 Coeff-Com:  0.446D+00 0.749D+00
 Coeff:     -0.823D-06-0.129D-06 0.726D-05-0.115D-04 0.132D-04 0.295D-03
 Coeff:     -0.110D-05-0.759D-03-0.153D-03 0.104D-02 0.165D-02-0.423D-02
 Coeff:     -0.246D-01 0.132D-02 0.118D+00 0.829D-01-0.346D+00-0.253D-01
 Coeff:      0.446D+00 0.749D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.67D-05 DE=-3.05D-10 OVMax= 8.86D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58643389677     Delta-E=       -0.000000000415 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58643389677     IErMin=20 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.53D-12 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-06-0.130D-04 0.261D-04 0.301D-04 0.985D-04 0.274D-03
 Coeff-Com:  0.231D-03-0.881D-03-0.420D-03 0.120D-02 0.314D-02-0.527D-02
 Coeff-Com: -0.273D-01-0.185D-01 0.114D+00-0.108D-01-0.947D-01-0.128D+00
 Coeff-Com:  0.187D+00 0.980D+00
 Coeff:      0.307D-06-0.130D-04 0.261D-04 0.301D-04 0.985D-04 0.274D-03
 Coeff:      0.231D-03-0.881D-03-0.420D-03 0.120D-02 0.314D-02-0.527D-02
 Coeff:     -0.273D-01-0.185D-01 0.114D+00-0.108D-01-0.947D-01-0.128D+00
 Coeff:      0.187D+00 0.980D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=2.16D-05 DE=-4.15D-10 OVMax= 2.71D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.24D-08    CP:  1.00D+00
 E= -2747.58643389682     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58643389682     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-12 BMatP= 5.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05 0.823D-05 0.144D-04-0.224D-04-0.945D-05-0.143D-04
 Coeff-Com: -0.223D-04 0.207D-04-0.213D-03 0.782D-03 0.422D-02-0.864D-03
 Coeff-Com: -0.224D-01-0.118D-01 0.662D-01-0.400D-03-0.962D-01-0.132D+00
 Coeff-Com:  0.828D-01 0.111D+01
 Coeff:     -0.304D-05 0.823D-05 0.144D-04-0.224D-04-0.945D-05-0.143D-04
 Coeff:     -0.223D-04 0.207D-04-0.213D-03 0.782D-03 0.422D-02-0.864D-03
 Coeff:     -0.224D-01-0.118D-01 0.662D-01-0.400D-03-0.962D-01-0.132D+00
 Coeff:      0.828D-01 0.111D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=7.55D-06 DE=-5.82D-11 OVMax= 9.96D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.22D+00
 E= -2747.58643389682     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.87D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58643389682     IErMin=20 ErrMin= 1.87D-08
 ErrMax= 1.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.06D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-05-0.468D-05-0.289D-05 0.130D-04 0.258D-05 0.216D-05
 Coeff-Com: -0.292D-04-0.932D-04 0.171D-03 0.220D-02 0.278D-02-0.548D-02
 Coeff-Com: -0.192D-01 0.225D-01 0.153D-01-0.835D-02-0.809D-01-0.194D+00
 Coeff-Com:  0.303D+00 0.962D+00
 Coeff:     -0.542D-05-0.468D-05-0.289D-05 0.130D-04 0.258D-05 0.216D-05
 Coeff:     -0.292D-04-0.932D-04 0.171D-03 0.220D-02 0.278D-02-0.548D-02
 Coeff:     -0.192D-01 0.225D-01 0.153D-01-0.835D-02-0.809D-01-0.194D+00
 Coeff:      0.303D+00 0.962D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.34D-06 DE= 6.37D-12 OVMax= 6.11D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  1.15D+00  1.41D+00
 E= -2747.58643389677     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58643389682     IErMin=20 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-13 BMatP= 5.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.128D-04 0.171D-04 0.289D-04-0.473D-04-0.531D-04
 Coeff-Com:  0.167D-03-0.550D-04-0.177D-02-0.180D-02 0.606D-02 0.123D-01
 Coeff-Com: -0.235D-01-0.610D-02 0.254D-01 0.587D-01 0.234D-01-0.418D+00
 Coeff-Com: -0.185D+00 0.151D+01
 Coeff:     -0.177D-05 0.128D-04 0.171D-04 0.289D-04-0.473D-04-0.531D-04
 Coeff:      0.167D-03-0.550D-04-0.177D-02-0.180D-02 0.606D-02 0.123D-01
 Coeff:     -0.235D-01-0.610D-02 0.254D-01 0.587D-01 0.234D-01-0.418D+00
 Coeff:     -0.185D+00 0.151D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.63D-06 DE= 4.46D-11 OVMax= 6.40D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  1.05D+00  1.70D+00  2.03D+00
 E= -2747.58643389684     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58643389684     IErMin=20 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-13 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04 0.530D-05-0.256D-04-0.182D-04 0.456D-04 0.856D-04
 Coeff-Com: -0.224D-03-0.150D-02-0.910D-03 0.519D-02 0.825D-02-0.166D-01
 Coeff-Com: -0.539D-02 0.150D-01 0.486D-01 0.638D-01-0.247D+00-0.413D+00
 Coeff-Com:  0.456D+00 0.109D+01
 Coeff:      0.147D-04 0.530D-05-0.256D-04-0.182D-04 0.456D-04 0.856D-04
 Coeff:     -0.224D-03-0.150D-02-0.910D-03 0.519D-02 0.825D-02-0.166D-01
 Coeff:     -0.539D-02 0.150D-01 0.486D-01 0.638D-01-0.247D+00-0.413D+00
 Coeff:      0.456D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.60D-09 MaxDP=1.11D-06 DE=-6.46D-11 OVMax= 4.87D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.99D-09    CP:  1.00D+00  1.02D+00  1.96D+00  2.58D+00  1.65D+00
 E= -2747.58643389680     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58643389684     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.43D-14 BMatP= 1.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-05-0.232D-04-0.275D-05 0.398D-04-0.612D-04 0.745D-04
 Coeff-Com:  0.800D-03 0.731D-03-0.277D-02-0.545D-02 0.112D-01 0.224D-02
 Coeff-Com: -0.135D-01-0.275D-01-0.498D-02 0.234D+00 0.694D-01-0.948D+00
 Coeff-Com:  0.128D+00 0.156D+01
 Coeff:      0.202D-05-0.232D-04-0.275D-05 0.398D-04-0.612D-04 0.745D-04
 Coeff:      0.800D-03 0.731D-03-0.277D-02-0.545D-02 0.112D-01 0.224D-02
 Coeff:     -0.135D-01-0.275D-01-0.498D-02 0.234D+00 0.694D-01-0.948D+00
 Coeff:      0.128D+00 0.156D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.25D-06 DE= 3.91D-11 OVMax= 6.02D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.92D-09    CP:  1.00D+00  1.03D+00  2.16D+00  3.00D+00  2.33D+00
                    CP:  2.33D+00
 E= -2747.58643389685     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 7.13D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58643389685     IErMin=20 ErrMin= 7.13D-09
 ErrMax= 7.13D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-14 BMatP= 9.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-06-0.311D-05-0.198D-04-0.288D-04 0.221D-03 0.994D-03
 Coeff-Com:  0.285D-03-0.382D-02-0.422D-02 0.119D-01 0.188D-02-0.142D-01
 Coeff-Com: -0.344D-01-0.299D-01 0.225D+00 0.261D+00-0.586D+00-0.692D+00
 Coeff-Com:  0.471D+00 0.139D+01
 Coeff:     -0.175D-06-0.311D-05-0.198D-04-0.288D-04 0.221D-03 0.994D-03
 Coeff:      0.285D-03-0.382D-02-0.422D-02 0.119D-01 0.188D-02-0.142D-01
 Coeff:     -0.344D-01-0.299D-01 0.225D+00 0.261D+00-0.586D+00-0.692D+00
 Coeff:      0.471D+00 0.139D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.02D-09 MaxDP=4.64D-07 DE=-5.37D-11 OVMax= 6.09D-07

 Error on total polarization charges =  0.01493
 SCF Done:  E(UBHandHLYP) =  -2747.58643390     A.U. after   27 cycles
            NFock= 27  Conv=0.70D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739172197877D+03 PE=-9.623672890937D+03 EE= 2.578490678663D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 31 22:54:51 2021, MaxMem=  4294967296 cpu:      3797.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12085933D+03


 **** Warning!!: The largest beta MO coefficient is  0.11901082D+03

 Leave Link  801 at Sat Jul 31 22:54:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 22:54:52 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 22:54:52 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 22:59:11 2021, MaxMem=  4294967296 cpu:      4128.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.49D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.77D+00 6.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-03 7.54D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-05 5.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.92D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-09 6.07D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-11 4.26D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-15 4.04D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.62D-15 4.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 23:16:33 2021, MaxMem=  4294967296 cpu:     16625.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Sat Jul 31 23:16:42 2021, MaxMem=  4294967296 cpu:       144.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 23:16:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 23:20:14 2021, MaxMem=  4294967296 cpu:      3367.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.84692855D-02 3.96485080D+00 9.10390889D-01
 Polarizability= 1.75546141D+02-5.67399164D-01 1.50116553D+02
                -7.58645720D+00 4.98188782D-01 1.42512531D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000112049   -0.000725654   -0.000334733
      2        6           0.000749128   -0.001662849    0.000147437
      3        1          -0.000431085   -0.000794459    0.000003608
      4        1          -0.000571629    0.000199455    0.000345289
      5        1          -0.000297267    0.000189198   -0.000153826
      6        6           0.001148058    0.000924283   -0.000032146
      7        7           0.000436900   -0.000090499    0.000613560
      8        1           0.000534206    0.000611536   -0.000334505
      9        1           0.000880340    0.000254221   -0.000334397
     10        1          -0.000950842   -0.000096757    0.000212783
     11        8          -0.000242454   -0.000117053    0.000097716
     12        1          -0.000585398    0.000868771    0.000861537
     13        8           0.001401704   -0.000568492   -0.001401092
     14        1           0.000541212    0.000691624    0.001013953
     15        8           0.000419822   -0.001570427    0.000814038
     16        1          -0.000141673   -0.000862502    0.000603267
     17        6          -0.000812024   -0.000841309   -0.001003478
     18        6           0.001005644   -0.000735411   -0.000227508
     19        6          -0.000093771    0.000449370   -0.000127025
     20        8          -0.000489092   -0.000731382   -0.000053380
     21        1           0.000062949    0.000053192    0.000293453
     22        1           0.000488755    0.000651577   -0.000668958
     23        7          -0.000480247    0.000142772   -0.000362384
     24        1          -0.000106215    0.000189289   -0.000242171
     25       29          -0.001714354    0.004065772   -0.001724814
     26       17          -0.000222544   -0.000735922    0.000504405
     27        1           0.000136875    0.000824767    0.001173482
     28        1          -0.000554946   -0.000583112    0.000315890
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004065772 RMS     0.000817028
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 23:20:15 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007400725 RMS     0.001526422
 Search for a local minimum.
 Step number  13 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15264D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00079   0.00215   0.00246   0.00313   0.00378
     Eigenvalues ---    0.00484   0.00562   0.01007   0.01360   0.01451
     Eigenvalues ---    0.02646   0.02806   0.03571   0.03826   0.04288
     Eigenvalues ---    0.04323   0.04565   0.04687   0.04782   0.04833
     Eigenvalues ---    0.04947   0.04995   0.05204   0.05432   0.05792
     Eigenvalues ---    0.05856   0.06350   0.06781   0.07338   0.08534
     Eigenvalues ---    0.09137   0.11418   0.12462   0.13142   0.13320
     Eigenvalues ---    0.14071   0.14808   0.15524   0.15914   0.16293
     Eigenvalues ---    0.17007   0.17517   0.18051   0.19131   0.20235
     Eigenvalues ---    0.20348   0.20765   0.23764   0.25170   0.28222
     Eigenvalues ---    0.29291   0.30304   0.32637   0.33902   0.34657
     Eigenvalues ---    0.35566   0.36027   0.36142   0.36291   0.36427
     Eigenvalues ---    0.36604   0.37018   0.37076   0.37316   0.40363
     Eigenvalues ---    0.45896   0.47302   0.47632   0.47848   0.47871
     Eigenvalues ---    0.52206   0.52639   0.56209   0.56268   0.87856
     Eigenvalues ---    0.88338   1.03983   3.05695
 RFO step:  Lambda=-2.68635306D-03 EMin= 7.89554003D-04
 Quintic linear search produced a step of -0.00455.
 Iteration  1 RMS(Cart)=  0.10689786 RMS(Int)=  0.00362529
 Iteration  2 RMS(Cart)=  0.00964952 RMS(Int)=  0.00011390
 Iteration  3 RMS(Cart)=  0.00003532 RMS(Int)=  0.00011248
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011248
 ITry= 1 IFail=0 DXMaxC= 4.09D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88142   0.00150   0.00001   0.00330   0.00332   2.88473
    R2        2.04879   0.00043   0.00000   0.00100   0.00100   2.04980
    R3        2.05333  -0.00045   0.00000  -0.00131  -0.00132   2.05201
    R4        2.04839   0.00019   0.00000   0.00054   0.00055   2.04894
    R5        2.86846   0.00043  -0.00001   0.00105   0.00105   2.86951
    R6        2.78251  -0.00161   0.00001   0.00031   0.00033   2.78284
    R7        2.05421   0.00003  -0.00001   0.00007   0.00006   2.05427
    R8        2.46873   0.00114   0.00000   0.00279   0.00278   2.47152
    R9        2.29787   0.00076   0.00000  -0.00155  -0.00154   2.29632
   R10        1.91123   0.00020   0.00000   0.00094   0.00094   1.91216
   R11        1.90807   0.00012   0.00000  -0.00039  -0.00039   1.90768
   R12        3.80060  -0.00073  -0.00008   0.01331   0.01323   3.81382
   R13        1.81310  -0.00012   0.00000   0.00033   0.00034   1.81343
   R14        2.05584   0.00056   0.00000   0.00078   0.00078   2.05662
   R15        2.29882  -0.00012   0.00000  -0.00214  -0.00214   2.29668
   R16        3.99027   0.00072  -0.00006   0.03874   0.03868   4.02894
   R17        2.04983   0.00048   0.00001   0.00149   0.00150   2.05133
   R18        2.86815   0.00101   0.00001   0.00183   0.00184   2.86999
   R19        2.88099  -0.00039  -0.00001  -0.00109  -0.00110   2.87990
   R20        2.77790   0.00091   0.00001   0.00407   0.00408   2.78197
   R21        2.46680   0.00021   0.00000   0.00177   0.00177   2.46857
   R22        2.04841   0.00026   0.00000   0.00047   0.00047   2.04887
   R23        2.05144   0.00028   0.00000   0.00068   0.00069   2.05213
   R24        1.81273   0.00016   0.00000  -0.00016  -0.00016   1.81257
   R25        1.91370  -0.00015   0.00000  -0.00160  -0.00160   1.91209
   R26        1.90868   0.00011   0.00000   0.00042   0.00043   1.90910
   R27        4.45762  -0.00081   0.00021  -0.10802  -0.10781   4.34981
    A1        1.95530   0.00108   0.00000   0.00317   0.00317   1.95847
    A2        1.93627   0.00012   0.00000  -0.00058  -0.00058   1.93569
    A3        1.90443  -0.00045  -0.00001  -0.00337  -0.00338   1.90105
    A4        1.89811  -0.00061  -0.00002  -0.00408  -0.00410   1.89400
    A5        1.86986  -0.00042   0.00003   0.00225   0.00228   1.87214
    A6        1.89794   0.00025   0.00001   0.00275   0.00275   1.90069
    A7        1.96240   0.00227  -0.00003   0.00331   0.00326   1.96566
    A8        1.94828   0.00352   0.00002   0.00855   0.00857   1.95685
    A9        1.90911  -0.00132   0.00001   0.00163   0.00167   1.91078
   A10        1.89290  -0.00549   0.00000  -0.00238  -0.00242   1.89047
   A11        1.84904   0.00124   0.00002   0.00089   0.00087   1.84991
   A12        1.89862  -0.00043  -0.00002  -0.01307  -0.01309   1.88553
   A13        2.07226   0.00304   0.00000   0.00346   0.00345   2.07572
   A14        2.13639  -0.00344   0.00000  -0.00293  -0.00294   2.13345
   A15        2.07431   0.00040   0.00001  -0.00043  -0.00043   2.07388
   A16        1.91356   0.00258   0.00004   0.00497   0.00485   1.91841
   A17        1.93192   0.00141  -0.00002  -0.00953  -0.00961   1.92231
   A18        1.99632  -0.00740  -0.00002  -0.00551  -0.00561   1.99072
   A19        1.85577  -0.00089   0.00000  -0.00057  -0.00043   1.85534
   A20        1.88572   0.00223   0.00006  -0.02161  -0.02154   1.86418
   A21        1.87466   0.00249  -0.00005   0.03258   0.03260   1.90726
   A22        1.98127   0.00188   0.00002   0.01110   0.01112   1.99239
   A23        1.97720  -0.00149   0.00001   0.00244   0.00245   1.97965
   A24        1.83280  -0.00011  -0.00004  -0.00084  -0.00085   1.83195
   A25        1.92137  -0.00051  -0.00005  -0.01210  -0.01216   1.90921
   A26        1.88169  -0.00062  -0.00001  -0.00431  -0.00434   1.87735
   A27        1.98654   0.00024   0.00006   0.00524   0.00524   1.99178
   A28        1.86661   0.00041   0.00003   0.01044   0.01042   1.87703
   A29        1.96714   0.00051   0.00001   0.00139   0.00131   1.96845
   A30        2.12515  -0.00111  -0.00002  -0.00159  -0.00161   2.12354
   A31        2.07665  -0.00005   0.00000  -0.00082  -0.00083   2.07582
   A32        2.08099   0.00113   0.00002   0.00228   0.00229   2.08328
   A33        1.96376  -0.00125  -0.00005  -0.00692  -0.00698   1.95678
   A34        1.86840   0.00029  -0.00003  -0.00368  -0.00373   1.86467
   A35        1.89046   0.00064   0.00004   0.00455   0.00460   1.89506
   A36        1.90295   0.00008  -0.00001  -0.00075  -0.00077   1.90217
   A37        1.93906   0.00022   0.00005   0.00436   0.00441   1.94347
   A38        1.89688   0.00005  -0.00001   0.00243   0.00242   1.89930
   A39        1.98639   0.00005   0.00001  -0.00054  -0.00054   1.98585
   A40        1.92109   0.00070   0.00000   0.00591   0.00592   1.92701
   A41        1.92390  -0.00013  -0.00001  -0.00632  -0.00632   1.91758
   A42        1.85272  -0.00037   0.00002  -0.00297  -0.00294   1.84978
   A43        1.62977   0.00193   0.00009  -0.02096  -0.02131   1.60846
   A44        1.66493   0.00128  -0.00004   0.03710   0.03632   1.70125
   A45        2.02859   0.00092  -0.00056   0.14607   0.14535   2.17394
    D1        1.07756   0.00179  -0.00012   0.00280   0.00267   1.08023
    D2       -3.07370  -0.00112  -0.00012   0.00841   0.00829  -3.06541
    D3       -0.97157  -0.00028  -0.00013  -0.00138  -0.00151  -0.97308
    D4       -1.04735   0.00175  -0.00008   0.00624   0.00614  -1.04121
    D5        1.08458  -0.00117  -0.00009   0.01184   0.01176   1.09634
    D6       -3.09648  -0.00032  -0.00010   0.00205   0.00196  -3.09452
    D7       -3.13802   0.00165  -0.00009   0.00535   0.00525  -3.13277
    D8       -1.00609  -0.00126  -0.00010   0.01096   0.01087  -0.99522
    D9        1.09604  -0.00042  -0.00010   0.00117   0.00107   1.09711
   D10       -0.88321  -0.00025  -0.00042  -0.04168  -0.04211  -0.92532
   D11        2.28128  -0.00028  -0.00045  -0.04641  -0.04687   2.23441
   D12       -3.04621  -0.00233  -0.00042  -0.05314  -0.05356  -3.09977
   D13        0.11829  -0.00236  -0.00046  -0.05787  -0.05832   0.05996
   D14        1.20127   0.00020  -0.00041  -0.03727  -0.03767   1.16360
   D15       -1.91742   0.00017  -0.00045  -0.04200  -0.04243  -1.95985
   D16       -0.25501  -0.00137   0.00053  -0.08814  -0.08763  -0.34264
   D17        1.78686  -0.00007   0.00053  -0.09147  -0.09093   1.69593
   D18       -2.37595  -0.00105   0.00044  -0.05993  -0.05951  -2.43546
   D19        1.91640   0.00000   0.00050  -0.07984  -0.07936   1.83703
   D20       -2.32491   0.00131   0.00051  -0.08318  -0.08266  -2.40758
   D21       -0.20454   0.00032   0.00041  -0.05163  -0.05124  -0.25578
   D22       -2.36327  -0.00167   0.00052  -0.08690  -0.08637  -2.44964
   D23       -0.32139  -0.00036   0.00052  -0.09024  -0.08967  -0.41107
   D24        1.79898  -0.00134   0.00043  -0.05870  -0.05825   1.74073
   D25        0.04027  -0.00069  -0.00025  -0.05018  -0.05044  -0.01017
   D26       -3.12339  -0.00071  -0.00022  -0.04566  -0.04588   3.11391
   D27        2.40021  -0.00068   0.00062  -0.16684  -0.16620   2.23402
   D28       -1.84509   0.00066   0.00007  -0.01780  -0.01768  -1.86277
   D29        0.26405  -0.00067   0.00054  -0.15346  -0.15308   0.11097
   D30        2.30193   0.00067  -0.00001  -0.00443  -0.00456   2.29737
   D31       -1.73142  -0.00198   0.00054  -0.15845  -0.15782  -1.88924
   D32        0.30646  -0.00063  -0.00001  -0.00941  -0.00930   0.29716
   D33       -0.12207   0.00509   0.00043   0.07077   0.07119  -0.05087
   D34        2.98898   0.00418   0.00040   0.06555   0.06595   3.05493
   D35       -2.75847   0.00489  -0.00044   0.01467   0.01484  -2.74364
   D36        1.81945   0.00237  -0.00037  -0.03480  -0.03578   1.78367
   D37        1.80887  -0.00029  -0.00029  -0.04208  -0.04237   1.76650
   D38       -1.30210   0.00065  -0.00027  -0.03679  -0.03705  -1.33915
   D39       -2.37174  -0.00085  -0.00035  -0.05458  -0.05495  -2.42669
   D40        0.80048   0.00009  -0.00032  -0.04928  -0.04963   0.75085
   D41       -0.18748   0.00028  -0.00027  -0.04133  -0.04158  -0.22907
   D42        2.98473   0.00122  -0.00025  -0.03604  -0.03626   2.94847
   D43        0.95302  -0.00002  -0.00010  -0.00706  -0.00716   0.94585
   D44       -1.11702   0.00034  -0.00004   0.00231   0.00225  -1.11477
   D45        3.07603   0.00008  -0.00006  -0.00292  -0.00299   3.07304
   D46       -1.09906   0.00031  -0.00006  -0.00102  -0.00107  -1.10012
   D47        3.11409   0.00067   0.00001   0.00835   0.00835   3.12244
   D48        1.02396   0.00042  -0.00001   0.00312   0.00311   1.02707
   D49        3.05451  -0.00082  -0.00015  -0.02009  -0.02022   3.03429
   D50        0.98447  -0.00046  -0.00008  -0.01073  -0.01080   0.97366
   D51       -1.10566  -0.00071  -0.00010  -0.01595  -0.01604  -1.12171
   D52        2.74560  -0.00090  -0.00004  -0.07893  -0.07897   2.66663
   D53        0.70768  -0.00079  -0.00007  -0.07507  -0.07513   0.63255
   D54       -1.57446  -0.00112  -0.00008  -0.07694  -0.07704  -1.65150
   D55        2.67080  -0.00101  -0.00010  -0.07309  -0.07320   2.59760
   D56        0.62149  -0.00016   0.00002  -0.06163  -0.06159   0.55990
   D57       -1.41643  -0.00006   0.00000  -0.05777  -0.05776  -1.47419
   D58       -3.10035  -0.00041  -0.00025  -0.05524  -0.05549   3.12734
   D59        0.01148  -0.00134  -0.00028  -0.06040  -0.06068  -0.04920
         Item               Value     Threshold  Converged?
 Maximum Force            0.007401     0.000450     NO 
 RMS     Force            0.001526     0.000300     NO 
 Maximum Displacement     0.408521     0.001800     NO 
 RMS     Displacement     0.111231     0.001200     NO 
 Predicted change in Energy=-1.676074D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 23:20:15 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.314259   -1.596426   -0.135989
      2          6           0       -2.846873   -0.143207   -0.140164
      3          1           0       -4.113301   -1.768137    0.577197
      4          1           0       -2.492898   -2.266968    0.098261
      5          1           0       -3.700817   -1.844266   -1.118205
      6          6           0       -2.275613    0.290506    1.198240
      7          7           0       -1.834958    0.110817   -1.179438
      8          1           0       -3.695046    0.509833   -0.329557
      9          1           0       -1.412341   -0.761584   -1.469610
     10          1           0       -2.271536    0.501466   -2.001560
     11          8           0       -2.990015    0.111347    2.279005
     12          1           0       -3.848837   -0.286412    2.120584
     13          8           0       -1.184286    0.815609    1.297701
     14          1           0        2.373523    0.708192    1.307498
     15          8           0        1.149336   -0.074327   -1.228316
     16          1           0        4.633160    1.161019    0.408375
     17          6           0        2.455989    1.182982    0.331687
     18          6           0        2.219393    0.065600   -0.669326
     19          6           0        3.819901    1.851514    0.207954
     20          8           0        3.174653   -0.792589   -0.908987
     21          1           0        3.892294    2.644184    0.944134
     22          1           0        3.989648   -0.605359   -0.439159
     23          7           0        1.340643    2.135506    0.205402
     24          1           0        3.963283    2.277365   -0.780658
     25         29           0       -0.331157    1.318824   -0.585819
     26         17           0       -0.964798    3.189092   -1.768603
     27          1           0        1.589454    2.888959   -0.422464
     28          1           0        1.155589    2.568020    1.099438
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526536   0.000000
     3  H    1.084706   2.181477   0.000000
     4  H    1.085880   2.166219   1.761794   0.000000
     5  H    1.084251   2.139949   1.746518   1.765655   0.000000
     6  C    2.533667   1.518477   2.828569   2.792462   3.457510
     7  N    2.488332   1.472614   3.436143   2.778356   2.703244
     8  H    2.149138   1.087073   2.487225   3.055947   2.482696
     9  H    2.468360   2.051268   3.535216   2.427345   2.555936
    10  H    2.994792   2.052172   3.897843   3.481735   2.885415
    11  O    2.975537   2.436733   2.773154   3.264836   3.983804
    12  H    2.663462   2.476978   2.155804   3.138624   3.597022
    13  O    3.522807   2.398121   3.971649   3.557162   4.386852
    14  H    6.304426   5.483898   6.981721   5.830599   7.021160
    15  O    4.840831   4.142282   5.815859   4.453464   5.164183
    16  H    8.429787   7.612673   9.225456   7.913783   8.989847
    17  C    6.421806   5.486508   7.205897   6.037228   7.012324
    18  C    5.802421   5.098104   6.709651   5.313732   6.236823
    19  C    7.931131   6.967494   8.727767   7.538260   8.484026
    20  O    6.584046   6.105044   7.501647   5.942177   6.958584
    21  H    8.431123   7.373033   9.148375   8.099727   9.058408
    22  H    7.377071   6.858644   8.248807   6.713655   7.819159
    23  N    5.975950   4.779879   6.717304   5.838604   6.557960
    24  H    8.269491   7.255869   9.134608   7.943912   8.708629
    25  Cu   4.195227   2.943632   5.018620   4.242522   4.652223
    26  Cl   5.575534   4.159116   6.323762   5.965640   5.765719
    27  H    6.651853   5.380960   7.430295   6.596994   7.132632
    28  H    6.232851   4.990698   6.843697   6.139293   6.926102
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.424834   0.000000
     8  H    2.096916   2.083612   0.000000
     9  H    2.994922   1.011874   2.850783   0.000000
    10  H    3.206749   1.009500   2.195915   1.617554   0.000000
    11  O    1.307870   3.646229   2.731383   4.159709   4.357940
    12  H    1.912743   3.886341   2.580861   4.364836   4.483380
    13  O    1.215162   2.656375   3.007554   3.193362   3.487968
    14  H    4.669139   4.924736   6.288626   4.919892   5.706941
    15  O    4.213259   2.990431   4.961556   2.663218   3.554125
    16  H    7.008054   6.742449   8.386155   6.615989   7.342862
    17  C    4.892390   4.673892   6.222990   4.689348   5.315825
    18  C    4.872726   4.086566   5.940822   3.809747   4.704600
    19  C    6.369670   6.077196   7.652676   6.084312   6.618926
    20  O    5.942971   5.097596   7.016039   4.621230   5.703443
    21  H    6.606621   6.612785   7.984075   6.750153   7.159689
    22  H    6.537365   5.914977   7.765963   5.501610   6.547410
    23  N    4.179361   4.012679   5.318567   4.333326   4.537467
    24  H    6.840137   6.202625   7.872589   6.213469   6.596771
    25  Cu   2.832175   2.018188   3.469277   2.505622   2.537216
    26  Cl   4.349965   3.252702   4.086996   3.987171   2.997527
    27  H    4.931266   4.474113   5.796103   4.840842   4.806341
    28  H    4.119463   4.491603   5.459562   4.927528   5.062807
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959627   0.000000
    13  O    2.172464   2.998569   0.000000
    14  H    5.483392   6.353590   3.559444   0.000000
    15  O    5.428628   6.020119   3.552259   2.922555   0.000000
    16  H    7.919209   8.773311   5.895158   2.473749   4.042508
    17  C    5.882127   6.716405   3.784145   1.088317   2.392024
    18  C    5.986041   6.688118   4.002092   2.084350   1.215348
    19  C    7.327509   8.187699   5.225183   2.146670   3.592166
    20  O    6.998824   7.665763   5.143552   2.794094   2.172506
    21  H    7.454081   8.360474   5.407435   2.487320   4.430989
    22  H    7.524479   8.252021   5.639630   2.718104   2.995353
    23  N    5.210725   6.038569   3.051313   2.078144   2.641119
    24  H    7.899464   8.718909   5.740538   3.057783   3.694476
    25  Cu   4.090813   4.719690   2.128075   3.357502   2.132025
    26  Cl   5.473313   5.960083   3.883789   5.173166   3.925733
    27  H    5.998717   6.791545   3.866702   2.891933   3.102284
    28  H    4.961115   5.851051   2.930063   2.232849   3.521431
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.178632   0.000000
    18  C    2.861408   1.518732   0.000000
    19  C    1.085515   1.523975   2.553573   0.000000
    20  O    2.771150   2.441031   1.306311   2.941970   0.000000
    21  H    1.742325   2.138497   3.471447   1.084217   3.969946
    22  H    2.062162   2.478806   1.907083   2.546330   0.959172
    23  N    3.439693   1.472157   2.412853   2.495471   3.630316
    24  H    1.763168   2.169544   2.818768   1.085938   3.172227
    25  Cu   5.065350   2.937423   2.843035   4.259709   4.105266
    26  Cl   6.339514   4.487480   4.593874   5.346890   5.807562
    27  H    3.597250   2.056692   2.903294   2.539411   4.037741
    28  H    3.814541   2.049100   3.243811   2.899428   4.405007
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.533059   0.000000
    23  N    2.704699   3.865879   0.000000
    24  H    1.764796   2.903000   2.805473   0.000000
    25  Cu   4.683468   4.732160   2.021860   4.404428   0.000000
    26  Cl   5.589920   6.380581   3.212755   5.108157   2.301821
    27  H    2.688973   4.239276   1.011837   2.477381   2.486113
    28  H    2.742166   4.524324   1.010255   3.391518   2.571186
                   26         27         28
    26  Cl   0.000000
    27  H    2.902822   0.000000
    28  H    3.620418   1.614753   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.27D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.544927    1.470860   -1.057739
      2          6           0        2.795096    0.306469   -0.415666
      3          1           0        4.449836    1.724425   -0.516047
      4          1           0        2.915958    2.354415   -1.111234
      5          1           0        3.839641    1.188177   -2.062147
      6          6           0        2.330775    0.618149    0.996083
      7          7           0        1.623554   -0.103130   -1.208325
      8          1           0        3.459604   -0.549604   -0.330249
      9          1           0        1.352672    0.644143   -1.834500
     10          1           0        1.858068   -0.891873   -1.793115
     11          8           0        3.204017    1.050967    1.868229
     12          1           0        4.096958    1.127341    1.525144
     13          8           0        1.178535    0.461642    1.348884
     14          1           0       -2.249223    1.417732    1.426366
     15          8           0       -1.239897    0.758590   -1.235986
     16          1           0       -4.652841    1.192553    0.886597
     17          6           0       -2.555747    0.616602    0.756539
     18          6           0       -2.231921    1.125395   -0.637309
     19          6           0       -4.031292    0.307458    0.979471
     20          8           0       -3.015618    2.009542   -1.194581
     21          1           0       -4.164965   -0.065692    1.988638
     22          1           0       -3.781739    2.236395   -0.663915
     23          7           0       -1.684680   -0.540562    1.020091
     24          1           0       -4.388640   -0.441341    0.278853
     25         29           0       -0.002078   -0.554750   -0.100877
     26         17           0        0.074281   -2.838960   -0.374621
     27          1           0       -2.162997   -1.401967    0.789858
     28          1           0       -1.474292   -0.594299    2.006733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6968818      0.3393341      0.2944459
 Leave Link  202 at Sat Jul 31 23:20:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.0288691024 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2206
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    295.560 Ang**2
 GePol: Cavity volume                                =    304.439 Ang**3
 Leave Link  301 at Sat Jul 31 23:20:15 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 23:20:16 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 23:20:16 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998992    0.043464    0.010633   -0.003439 Ang=   5.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04502998850    
 Leave Link  401 at Sat Jul 31 23:20:19 2021, MaxMem=  4294967296 cpu:        38.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14599308.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2193.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.48D-15 for   1808    801.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2193.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.32D-10 for   2018    997.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    654.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.24D-15 for   1829    848.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    542.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.02D-16 for   2189   2096.
 E= -2747.55791701608    
 DIIS: error= 1.94D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55791701608     IErMin= 1 ErrMin= 1.94D-02
 ErrMax= 1.94D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-01 BMatP= 2.45D-01
 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.58D-01 MaxDP=2.04D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.06D-02    CP:  3.00D+00
 E= -2746.19210408320     Delta-E=        1.365812932877 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.55791701608     IErMin= 1 ErrMin= 1.94D-02
 ErrMax= 5.99D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D+01 BMatP= 2.45D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.983D+00 0.170D-01
 Coeff:      0.983D+00 0.170D-01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.400 Goal=   None    Shift=    0.000
 RMSDP=2.12D-01 MaxDP=2.69D+01 DE= 1.37D+00 OVMax= 2.38D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-02    CP:  9.07D-01 -3.26D-03
 E= -2747.58503179187     Delta-E=       -1.392927708665 Rises=F Damp=F
 DIIS: error= 2.60D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58503179187     IErMin= 3 ErrMin= 2.60D-03
 ErrMax= 2.60D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-02 BMatP= 2.45D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-01 0.315D-01 0.983D+00
 Coeff:     -0.145D-01 0.315D-01 0.983D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.45D-03 MaxDP=3.05D-01 DE=-1.39D+00 OVMax= 1.12D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-03    CP:  9.38D-01  1.01D-02  9.95D-01
 E= -2747.58758992955     Delta-E=       -0.002558137680 Rises=F Damp=F
 DIIS: error= 4.95D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58758992955     IErMin= 4 ErrMin= 4.95D-04
 ErrMax= 4.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.36D-04 BMatP= 1.77D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.127D-02 0.175D+00 0.834D+00
 Coeff:     -0.107D-01 0.127D-02 0.175D+00 0.834D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.69D-04 MaxDP=2.30D-02 DE=-2.56D-03 OVMax= 3.53D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  9.37D-01  9.08D-03  9.95D-01  8.91D-01
 E= -2747.58776274474     Delta-E=       -0.000172815194 Rises=F Damp=F
 DIIS: error= 2.02D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58776274474     IErMin= 5 ErrMin= 2.02D-04
 ErrMax= 2.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-04 BMatP= 9.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-02-0.183D-02 0.156D-01 0.342D+00 0.648D+00
 Coeff:     -0.370D-02-0.183D-02 0.156D-01 0.342D+00 0.648D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.40D-05 MaxDP=7.37D-03 DE=-1.73D-04 OVMax= 3.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.10D-05    CP:  9.37D-01  8.92D-03  9.94D-01  8.90D-01  1.07D+00
 E= -2747.58783779409     Delta-E=       -0.000075049349 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58783779409     IErMin= 6 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-05 BMatP= 2.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-03-0.730D-03-0.121D-01-0.672D-02 0.195D+00 0.825D+00
 Coeff:     -0.460D-03-0.730D-03-0.121D-01-0.672D-02 0.195D+00 0.825D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.10D-05 MaxDP=8.42D-03 DE=-7.50D-05 OVMax= 3.84D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.12D-05    CP:  9.37D-01  8.80D-03  9.96D-01  8.92D-01  1.15D+00
                    CP:  1.58D+00
 E= -2747.58787951123     Delta-E=       -0.000041717138 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58787951123     IErMin= 7 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-05 BMatP= 4.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-03 0.190D-03-0.708D-02-0.873D-01-0.821D-01 0.312D+00
 Coeff-Com:  0.864D+00
 Coeff:      0.623D-03 0.190D-03-0.708D-02-0.873D-01-0.821D-01 0.312D+00
 Coeff:      0.864D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.87D-05 MaxDP=7.60D-03 DE=-4.17D-05 OVMax= 4.32D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.34D-05    CP:  9.36D-01  8.73D-03  9.97D-01  8.84D-01  1.23D+00
                    CP:  2.16D+00  1.89D+00
 E= -2747.58791747955     Delta-E=       -0.000037968324 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58791747955     IErMin= 8 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-05 BMatP= 2.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-03 0.385D-03 0.459D-02 0.336D-01-0.109D+00-0.656D+00
 Coeff-Com: -0.749D-01 0.180D+01
 Coeff:      0.379D-03 0.385D-03 0.459D-02 0.336D-01-0.109D+00-0.656D+00
 Coeff:     -0.749D-01 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=1.76D-02 DE=-3.80D-05 OVMax= 9.31D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.20D-05    CP:  9.37D-01  9.06D-03  9.97D-01  8.72D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58798128079     Delta-E=       -0.000063801239 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58798128079     IErMin= 9 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.32D-06 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03 0.504D-04 0.933D-02 0.924D-01 0.199D-01-0.596D+00
 Coeff-Com: -0.872D+00 0.756D+00 0.159D+01
 Coeff:     -0.263D-03 0.504D-04 0.933D-02 0.924D-01 0.199D-01-0.596D+00
 Coeff:     -0.872D+00 0.756D+00 0.159D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.24D-04 MaxDP=2.82D-02 DE=-6.38D-05 OVMax= 1.40D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.51D-04    CP:  9.37D-01  9.53D-03  9.99D-01  8.59D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58803968542     Delta-E=       -0.000058404629 Rises=F Damp=F
 DIIS: error= 4.45D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58803968542     IErMin=10 ErrMin= 4.45D-05
 ErrMax= 4.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-06 BMatP= 9.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-03-0.163D-03 0.199D-02 0.198D-01 0.639D-01 0.943D-01
 Coeff-Com: -0.321D+00-0.676D+00 0.719D+00 0.110D+01
 Coeff:     -0.315D-03-0.163D-03 0.199D-02 0.198D-01 0.639D-01 0.943D-01
 Coeff:     -0.321D+00-0.676D+00 0.719D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=2.02D-02 DE=-5.84D-05 OVMax= 9.07D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.48D-05    CP:  9.37D-01  9.87D-03  1.00D+00  8.49D-01  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
 E= -2747.58805555350     Delta-E=       -0.000015868081 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58805555350     IErMin=11 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-07 BMatP= 3.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-04-0.276D-04-0.377D-02-0.985D-02 0.183D-01 0.149D+00
 Coeff-Com:  0.171D+00-0.324D+00-0.250D+00 0.141D+00 0.111D+01
 Coeff:     -0.499D-04-0.276D-04-0.377D-02-0.985D-02 0.183D-01 0.149D+00
 Coeff:      0.171D+00-0.324D+00-0.250D+00 0.141D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.18D-05 MaxDP=5.49D-03 DE=-1.59D-05 OVMax= 2.65D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.37D-01  1.01D-02  1.00D+00  8.47D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.30D+00
 E= -2747.58805706693     Delta-E=       -0.000001513426 Rises=F Damp=F
 DIIS: error= 9.43D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58805706693     IErMin=12 ErrMin= 9.43D-06
 ErrMax= 9.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-07 BMatP= 6.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-04 0.213D-04-0.290D-02-0.158D-02 0.278D-02 0.289D-01
 Coeff-Com:  0.959D-01-0.344D-01-0.152D+00-0.106D+00 0.287D+00 0.883D+00
 Coeff:      0.419D-04 0.213D-04-0.290D-02-0.158D-02 0.278D-02 0.289D-01
 Coeff:      0.959D-01-0.344D-01-0.152D+00-0.106D+00 0.287D+00 0.883D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.58D-03 DE=-1.51D-06 OVMax= 6.89D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  9.37D-01  1.01D-02  1.00D+00  8.51D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.37D+00  1.29D+00
 E= -2747.58805721214     Delta-E=       -0.000000145212 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58805721214     IErMin=13 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-08 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04 0.879D-05-0.847D-03 0.134D-02 0.635D-03-0.606D-02
 Coeff-Com:  0.452D-02 0.691D-02-0.118D-02-0.254D-01-0.590D-01 0.271D+00
 Coeff-Com:  0.808D+00
 Coeff:      0.281D-04 0.879D-05-0.847D-03 0.134D-02 0.635D-03-0.606D-02
 Coeff:      0.452D-02 0.691D-02-0.118D-02-0.254D-01-0.590D-01 0.271D+00
 Coeff:      0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=7.65D-04 DE=-1.45D-07 OVMax= 1.43D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.31D+00  1.25D+00
 E= -2747.58805723308     Delta-E=       -0.000000020941 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58805723308     IErMin=14 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-09 BMatP= 3.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-05-0.245D-05 0.455D-03 0.221D-03-0.469D-03-0.425D-02
 Coeff-Com: -0.177D-01 0.330D-02 0.293D-01 0.231D-01-0.611D-01-0.169D+00
 Coeff-Com:  0.835D-01 0.111D+01
 Coeff:     -0.306D-05-0.245D-05 0.455D-03 0.221D-03-0.469D-03-0.425D-02
 Coeff:     -0.177D-01 0.330D-02 0.293D-01 0.231D-01-0.611D-01-0.169D+00
 Coeff:      0.835D-01 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=5.59D-04 DE=-2.09D-08 OVMax= 8.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.74D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.32D+00  1.31D+00  1.93D+00
 E= -2747.58805724621     Delta-E=       -0.000000013125 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58805724621     IErMin=15 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-09 BMatP= 7.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-05-0.106D-05 0.254D-03-0.239D-03-0.556D-03-0.510D-03
 Coeff-Com: -0.132D-02 0.362D-02 0.460D-03 0.185D-02 0.453D-02-0.715D-01
 Coeff-Com: -0.188D+00 0.790D-01 0.117D+01
 Coeff:     -0.614D-05-0.106D-05 0.254D-03-0.239D-03-0.556D-03-0.510D-03
 Coeff:     -0.132D-02 0.362D-02 0.460D-03 0.185D-02 0.453D-02-0.715D-01
 Coeff:     -0.188D+00 0.790D-01 0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.15D-04 DE=-1.31D-08 OVMax= 7.49D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.94D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.33D+00  1.35D+00  2.43D+00  1.42D+00
 E= -2747.58805725630     Delta-E=       -0.000000010094 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58805725630     IErMin=16 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-09 BMatP= 4.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-05 0.116D-05-0.424D-03-0.569D-04 0.576D-03 0.316D-02
 Coeff-Com:  0.147D-01-0.229D-02-0.246D-01-0.206D-01 0.506D-01 0.160D+00
 Coeff-Com: -0.364D-01-0.988D+00-0.200D+00 0.204D+01
 Coeff:      0.300D-05 0.116D-05-0.424D-03-0.569D-04 0.576D-03 0.316D-02
 Coeff:      0.147D-01-0.229D-02-0.246D-01-0.206D-01 0.506D-01 0.160D+00
 Coeff:     -0.364D-01-0.988D+00-0.200D+00 0.204D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.41D-04 DE=-1.01D-08 OVMax= 1.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.37D+00  1.31D+00  1.39D+00  2.99D+00  2.04D+00
                    CP:  2.75D+00
 E= -2747.58805727082     Delta-E=       -0.000000014523 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58805727082     IErMin=17 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-09 BMatP= 2.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05 0.149D-05-0.273D-03-0.184D-03 0.409D-03 0.269D-02
 Coeff-Com:  0.598D-02-0.502D-02-0.977D-02-0.549D-02 0.208D-01 0.977D-01
 Coeff-Com:  0.119D+00-0.328D+00-0.845D+00 0.475D+00 0.147D+01
 Coeff:      0.475D-05 0.149D-05-0.273D-03-0.184D-03 0.409D-03 0.269D-02
 Coeff:      0.598D-02-0.502D-02-0.977D-02-0.549D-02 0.208D-01 0.977D-01
 Coeff:      0.119D+00-0.328D+00-0.845D+00 0.475D+00 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.07D-04 DE=-1.45D-08 OVMax= 1.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.29D+00  1.34D+00  3.00D+00  2.57D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.58805727847     Delta-E=       -0.000000007651 Rises=F Damp=F
 DIIS: error= 6.72D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58805727847     IErMin=18 ErrMin= 6.72D-07
 ErrMax= 6.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-10 BMatP= 1.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-05 0.183D-06 0.517D-04-0.562D-04-0.123D-03-0.410D-03
 Coeff-Com: -0.341D-02-0.306D-03 0.546D-02 0.506D-02-0.122D-01-0.155D-01
 Coeff-Com:  0.796D-01 0.251D+00-0.363D+00-0.658D+00 0.793D+00 0.918D+00
 Coeff:      0.109D-05 0.183D-06 0.517D-04-0.562D-04-0.123D-03-0.410D-03
 Coeff:     -0.341D-02-0.306D-03 0.546D-02 0.506D-02-0.122D-01-0.155D-01
 Coeff:      0.796D-01 0.251D+00-0.363D+00-0.658D+00 0.793D+00 0.918D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.79D-07 MaxDP=6.02D-05 DE=-7.65D-09 OVMax= 6.99D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.52D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.29D+00  1.34D+00  3.00D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  1.51D+00
 E= -2747.58805728024     Delta-E=       -0.000000001769 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58805728024     IErMin=19 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-11 BMatP= 5.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.800D-06-0.352D-06 0.110D-03 0.544D-04-0.231D-03-0.131D-02
 Coeff-Com: -0.311D-02 0.230D-02 0.509D-02 0.263D-02-0.129D-01-0.335D-01
 Coeff-Com: -0.168D-02 0.197D+00 0.960D-01-0.403D+00-0.103D+00 0.369D+00
 Coeff-Com:  0.887D+00
 Coeff:     -0.800D-06-0.352D-06 0.110D-03 0.544D-04-0.231D-03-0.131D-02
 Coeff:     -0.311D-02 0.230D-02 0.509D-02 0.263D-02-0.129D-01-0.335D-01
 Coeff:     -0.168D-02 0.197D+00 0.960D-01-0.403D+00-0.103D+00 0.369D+00
 Coeff:      0.887D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=4.65D-05 DE=-1.77D-09 OVMax= 2.32D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  9.37D-01  1.02D-02  1.00D+00  8.51D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.38D+00  1.30D+00  1.35D+00  3.00D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00  1.59D+00
 E= -2747.58805728038     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 4.65D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805728038     IErMin=20 ErrMin= 4.65D-08
 ErrMax= 4.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-11 BMatP= 9.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-06-0.865D-07 0.336D-04 0.202D-04-0.770D-04-0.419D-03
 Coeff-Com: -0.656D-03 0.913D-03 0.112D-02 0.203D-03-0.339D-02-0.950D-02
 Coeff-Com: -0.830D-02 0.402D-01 0.685D-01-0.619D-01-0.118D+00 0.161D-01
 Coeff-Com:  0.285D+00 0.790D+00
 Coeff:     -0.332D-06-0.865D-07 0.336D-04 0.202D-04-0.770D-04-0.419D-03
 Coeff:     -0.656D-03 0.913D-03 0.112D-02 0.203D-03-0.339D-02-0.950D-02
 Coeff:     -0.830D-02 0.402D-01 0.685D-01-0.619D-01-0.118D+00 0.161D-01
 Coeff:      0.285D+00 0.790D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.34D-08 MaxDP=1.17D-05 DE=-1.35D-10 OVMax= 2.84D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58805728060     Delta-E=       -0.000000000224 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805728060     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-12 BMatP= 1.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-07-0.188D-04 0.568D-05 0.515D-04 0.172D-03 0.499D-03
 Coeff-Com: -0.287D-03-0.840D-03-0.540D-03 0.206D-02 0.550D-02-0.210D-02
 Coeff-Com: -0.399D-01-0.424D-02 0.899D-01-0.108D-01-0.938D-01-0.143D+00
 Coeff-Com:  0.260D+00 0.937D+00
 Coeff:      0.354D-07-0.188D-04 0.568D-05 0.515D-04 0.172D-03 0.499D-03
 Coeff:     -0.287D-03-0.840D-03-0.540D-03 0.206D-02 0.550D-02-0.210D-02
 Coeff:     -0.399D-01-0.424D-02 0.899D-01-0.108D-01-0.938D-01-0.143D+00
 Coeff:      0.260D+00 0.937D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=7.50D-06 DE=-2.24D-10 OVMax= 8.47D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00
 E= -2747.58805728064     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805728064     IErMin=20 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-13 BMatP= 3.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.910D-05-0.264D-05 0.288D-04 0.130D-03 0.187D-03-0.290D-03
 Coeff-Com: -0.318D-03-0.234D-04 0.105D-02 0.226D-02 0.395D-03-0.134D-01
 Coeff-Com: -0.916D-02 0.263D-01 0.131D-01-0.229D-01-0.690D-01-0.490D-01
 Coeff-Com:  0.214D+00 0.907D+00
 Coeff:     -0.910D-05-0.264D-05 0.288D-04 0.130D-03 0.187D-03-0.290D-03
 Coeff:     -0.318D-03-0.234D-04 0.105D-02 0.226D-02 0.395D-03-0.134D-01
 Coeff:     -0.916D-02 0.263D-01 0.131D-01-0.229D-01-0.690D-01-0.490D-01
 Coeff:      0.214D+00 0.907D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.00D-06 DE=-3.46D-11 OVMax= 3.86D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.17D+00
 E= -2747.58805728069     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805728069     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-13 BMatP= 5.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05-0.166D-05 0.123D-04-0.150D-04-0.330D-04 0.257D-04
 Coeff-Com:  0.639D-04-0.303D-04-0.164D-03 0.623D-03 0.289D-02-0.262D-02
 Coeff-Com: -0.864D-02 0.697D-02 0.111D-01 0.807D-02-0.668D-01-0.136D+00
 Coeff-Com:  0.195D+00 0.990D+00
 Coeff:     -0.284D-05-0.166D-05 0.123D-04-0.150D-04-0.330D-04 0.257D-04
 Coeff:      0.639D-04-0.303D-04-0.164D-03 0.623D-03 0.289D-02-0.262D-02
 Coeff:     -0.864D-02 0.697D-02 0.111D-01 0.807D-02-0.668D-01-0.136D+00
 Coeff:      0.195D+00 0.990D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.36D-06 DE=-5.37D-11 OVMax= 3.73D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.34D-09    CP:  1.00D+00  1.23D+00  1.63D+00
 E= -2747.58805728075     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805728075     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-13 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-05-0.169D-04 0.194D-04 0.639D-04-0.306D-04-0.899D-04
 Coeff-Com: -0.768D-04 0.120D-03-0.238D-04-0.916D-04 0.107D-02-0.315D-03
 Coeff-Com: -0.293D-02 0.939D-03 0.112D-01 0.174D-01-0.349D-01-0.309D+00
 Coeff-Com:  0.342D-02 0.131D+01
 Coeff:     -0.428D-05-0.169D-04 0.194D-04 0.639D-04-0.306D-04-0.899D-04
 Coeff:     -0.768D-04 0.120D-03-0.238D-04-0.916D-04 0.107D-02-0.315D-03
 Coeff:     -0.293D-02 0.939D-03 0.112D-01 0.174D-01-0.349D-01-0.309D+00
 Coeff:      0.342D-02 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=9.97D-07 DE=-6.28D-11 OVMax= 4.58D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.22D-09    CP:  1.00D+00  1.34D+00  2.13D+00  2.02D+00
 E= -2747.58805728063     Delta-E=        0.000000000125 Rises=F Damp=F
 DIIS: error= 1.22D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58805728075     IErMin=20 ErrMin= 1.22D-08
 ErrMax= 1.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-13 BMatP= 1.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-05 0.150D-04 0.115D-04-0.102D-04-0.258D-04-0.710D-05
 Coeff-Com: -0.268D-04-0.581D-03-0.194D-02 0.259D-02 0.647D-02-0.621D-02
 Coeff-Com: -0.941D-02-0.360D-02 0.626D-01 0.118D+00-0.241D+00-0.976D+00
 Coeff-Com:  0.258D+00 0.179D+01
 Coeff:     -0.409D-05 0.150D-04 0.115D-04-0.102D-04-0.258D-04-0.710D-05
 Coeff:     -0.268D-04-0.581D-03-0.194D-02 0.259D-02 0.647D-02-0.621D-02
 Coeff:     -0.941D-02-0.360D-02 0.626D-01 0.118D+00-0.241D+00-0.976D+00
 Coeff:      0.258D+00 0.179D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=1.77D-06 DE= 1.25D-10 OVMax= 8.42D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.43D-09    CP:  1.00D+00  1.58D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58805728064     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 7.28D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58805728075     IErMin=20 ErrMin= 7.28D-09
 ErrMax= 7.28D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-05-0.178D-04 0.118D-04 0.373D-04 0.503D-04-0.873D-04
 Coeff-Com: -0.241D-03-0.409D-03 0.868D-03 0.171D-02-0.113D-02-0.357D-02
 Coeff-Com: -0.533D-02 0.124D-01 0.545D-01 0.947D-01-0.306D+00-0.684D+00
 Coeff-Com:  0.482D+00 0.135D+01
 Coeff:     -0.441D-05-0.178D-04 0.118D-04 0.373D-04 0.503D-04-0.873D-04
 Coeff:     -0.241D-03-0.409D-03 0.868D-03 0.171D-02-0.113D-02-0.357D-02
 Coeff:     -0.533D-02 0.124D-01 0.545D-01 0.947D-01-0.306D+00-0.684D+00
 Coeff:      0.482D+00 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=1.49D-06 DE=-1.46D-11 OVMax= 7.30D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00
 E= -2747.58805728067     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58805728075     IErMin=20 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-14 BMatP= 5.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.56D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.68D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.78D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.94D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.04D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.309D-03 0.942D-03-0.850D-03-0.247D-02 0.175D-02 0.300D-02
 Coeff-Com:  0.695D-03-0.238D-01-0.333D-01 0.129D+00 0.374D+00-0.297D+00
 Coeff-Com: -0.705D+00 0.265D+00 0.129D+01
 Coeff:      0.309D-03 0.942D-03-0.850D-03-0.247D-02 0.175D-02 0.300D-02
 Coeff:      0.695D-03-0.238D-01-0.333D-01 0.129D+00 0.374D+00-0.297D+00
 Coeff:     -0.705D+00 0.265D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=9.58D-07 DE=-3.00D-11 OVMax= 4.74D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00
 E= -2747.58805728062     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.39D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58805728075     IErMin=16 ErrMin= 1.39D-09
 ErrMax= 1.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-15 BMatP= 1.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.141D-03-0.285D-03-0.931D-03 0.932D-03 0.205D-02 0.177D-02
 Coeff-Com: -0.133D-01-0.288D-01 0.301D-01 0.215D+00 0.258D-01-0.357D+00
 Coeff-Com: -0.175D+00 0.378D+00 0.922D+00
 Coeff:      0.141D-03-0.285D-03-0.931D-03 0.932D-03 0.205D-02 0.177D-02
 Coeff:     -0.133D-01-0.288D-01 0.301D-01 0.215D+00 0.258D-01-0.357D+00
 Coeff:     -0.175D+00 0.378D+00 0.922D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.11D-09 MaxDP=3.06D-07 DE= 4.82D-11 OVMax= 1.34D-07

 Error on total polarization charges =  0.01487
 SCF Done:  E(UBHandHLYP) =  -2747.58805728     A.U. after   28 cycles
            NFock= 28  Conv=0.41D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739176421969D+03 PE=-9.631018448462D+03 EE= 2.582225100109D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Sat Jul 31 23:24:25 2021, MaxMem=  4294967296 cpu:      3898.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13311824D+03


 **** Warning!!: The largest beta MO coefficient is  0.13487855D+03

 Leave Link  801 at Sat Jul 31 23:24:25 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 23:24:25 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 23:24:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 23:28:47 2021, MaxMem=  4294967296 cpu:      4169.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.82D+00 6.02D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-03 1.03D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-05 7.32D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-07 4.37D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-09 5.83D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-11 5.31D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-15 3.67D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-15 3.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.81 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 23:46:20 2021, MaxMem=  4294967296 cpu:     16772.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Sat Jul 31 23:46:30 2021, MaxMem=  4294967296 cpu:       145.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 23:46:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 23:50:02 2021, MaxMem=  4294967296 cpu:      3390.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.14462256D-01 3.67342456D+00 6.62670798D-01
 Polarizability= 1.74304257D+02-1.72804691D+00 1.51588254D+02
                -7.22230993D+00 5.40733127D-01 1.41537090D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000278969    0.000163192   -0.000369024
      2        6          -0.000373513   -0.000067265    0.000552080
      3        1           0.000113708   -0.000008151    0.000014133
      4        1           0.000113039   -0.000358192    0.000079881
      5        1          -0.000007191   -0.000012395   -0.000007688
      6        6           0.000203412   -0.000111878    0.000251671
      7        7          -0.000041687    0.000098481    0.000081425
      8        1          -0.000096295    0.000311066   -0.000069293
      9        1           0.000423313    0.000318533   -0.000152286
     10        1          -0.000372107   -0.000081186    0.000044636
     11        8           0.000041454    0.000004087   -0.000082035
     12        1           0.000356272   -0.000047731   -0.000257115
     13        8          -0.000306163   -0.000252079   -0.000083022
     14        1           0.000067757   -0.000029772    0.000240755
     15        8          -0.000554114   -0.000962195    0.000693516
     16        1          -0.000070654   -0.000038838    0.000304880
     17        6          -0.000039545    0.000383059   -0.000252088
     18        6           0.000629483    0.000186658   -0.000346130
     19        6           0.000223601    0.000172618   -0.000113491
     20        8          -0.000084117   -0.000109167   -0.000033240
     21        1          -0.000013689    0.000080991    0.000001233
     22        1           0.000012428   -0.000200277    0.000159564
     23        7           0.000087711    0.000069702   -0.000565320
     24        1          -0.000071245   -0.000047427   -0.000031611
     25       29           0.000552605    0.000159537    0.000092918
     26       17          -0.000338619    0.000365768   -0.000233892
     27        1           0.000162674    0.000260590    0.000128259
     28        1          -0.000339550   -0.000247730   -0.000048717
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000962195 RMS     0.000267551
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 23:50:02 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001650107 RMS     0.000405951
 Search for a local minimum.
 Step number  14 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40595D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.62D-03 DEPred=-1.68D-03 R= 9.69D-01
 TightC=F SS=  1.41D+00  RLast= 4.99D-01 DXNew= 2.0182D+00 1.4957D+00
 Trust test= 9.69D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00
 ITU=  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00352  -0.00043   0.00057   0.00237   0.00288
     Eigenvalues ---    0.00298   0.00560   0.00996   0.01290   0.01436
     Eigenvalues ---    0.02382   0.02650   0.03423   0.03806   0.03842
     Eigenvalues ---    0.04151   0.04453   0.04627   0.04795   0.04810
     Eigenvalues ---    0.04922   0.04962   0.05187   0.05509   0.05729
     Eigenvalues ---    0.05922   0.06090   0.06701   0.07125   0.07783
     Eigenvalues ---    0.08851   0.09048   0.12244   0.13176   0.13248
     Eigenvalues ---    0.14054   0.14622   0.15528   0.15707   0.16358
     Eigenvalues ---    0.16857   0.17120   0.17927   0.18562   0.20222
     Eigenvalues ---    0.20321   0.20806   0.23673   0.24885   0.26554
     Eigenvalues ---    0.29031   0.29846   0.32326   0.33714   0.34284
     Eigenvalues ---    0.35446   0.36029   0.36083   0.36269   0.36295
     Eigenvalues ---    0.36369   0.36714   0.37000   0.37041   0.40612
     Eigenvalues ---    0.45443   0.47104   0.47510   0.47827   0.47990
     Eigenvalues ---    0.51470   0.52437   0.55973   0.56306   0.88396
     Eigenvalues ---    0.88481   1.11169   3.05702
 Eigenvalue     1 is  -3.52D-03 should be greater than     0.000000 Eigenvector:
                          D28       A45       D32       D30       R16
   1                   -0.49673  -0.47791  -0.47016  -0.46839   0.18997
                          D35       D36       A43       D57       D56
   1                    0.07160   0.06251   0.05391   0.04434   0.04400
 Eigenvalue     2 is  -4.29D-04 should be greater than     0.000000 Eigenvector:
                          D29       D27       D31       A45       D23
   1                   -0.38203  -0.36672  -0.36303   0.24039   0.21152
                          D17       D22       D24       D20       D16
   1                    0.20550   0.20409   0.20095   0.20006   0.19807
 RFO step:  Lambda=-3.54511881D-03 EMin=-3.52485025D-03
 I=     1 Eig=   -3.52D-03 Dot1= -1.38D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.29D-04 Dot1=  2.70D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  4.07D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.15D-04.
 Quintic linear search produced a step of  0.16292.
 Iteration  1 RMS(Cart)=  0.09849854 RMS(Int)=  0.01294337
 Iteration  2 RMS(Cart)=  0.03099976 RMS(Int)=  0.00069012
 Iteration  3 RMS(Cart)=  0.00081837 RMS(Int)=  0.00017927
 Iteration  4 RMS(Cart)=  0.00000140 RMS(Int)=  0.00017927
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017927
 ITry= 1 IFail=0 DXMaxC= 8.05D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88473   0.00021   0.00054   0.00064   0.00118   2.88591
    R2        2.04980  -0.00008   0.00016   0.00007   0.00024   2.05003
    R3        2.05201   0.00032  -0.00021  -0.00035  -0.00056   2.05145
    R4        2.04894   0.00002   0.00009   0.00013   0.00022   2.04915
    R5        2.86951  -0.00016   0.00017   0.00143   0.00160   2.87111
    R6        2.78284   0.00023   0.00005   0.00186   0.00191   2.78475
    R7        2.05427   0.00028   0.00001  -0.00129  -0.00128   2.05299
    R8        2.47152  -0.00049   0.00045   0.00809   0.00854   2.48006
    R9        2.29632  -0.00039  -0.00025  -0.00646  -0.00672   2.28961
   R10        1.91216  -0.00006   0.00015  -0.00081  -0.00066   1.91151
   R11        1.90768   0.00010  -0.00006   0.00007   0.00000   1.90768
   R12        3.81382   0.00019   0.00215   0.00113   0.00328   3.81710
   R13        1.81343  -0.00025   0.00005  -0.00058  -0.00052   1.81291
   R14        2.05662   0.00023   0.00013   0.00061   0.00074   2.05736
   R15        2.29668   0.00031  -0.00035   0.00563   0.00528   2.30196
   R16        4.02894   0.00031   0.00630  -0.11383  -0.10753   3.92141
   R17        2.05133   0.00003   0.00024  -0.00009   0.00015   2.05148
   R18        2.86999   0.00022   0.00030  -0.00272  -0.00242   2.86757
   R19        2.87990   0.00012  -0.00018  -0.00221  -0.00239   2.87751
   R20        2.78197   0.00015   0.00066   0.00029   0.00095   2.78292
   R21        2.46857   0.00013   0.00029  -0.00696  -0.00667   2.46190
   R22        2.04887   0.00006   0.00008  -0.00006   0.00001   2.04889
   R23        2.05213   0.00000   0.00011   0.00021   0.00032   2.05245
   R24        1.81257   0.00004  -0.00003   0.00069   0.00067   1.81324
   R25        1.91209   0.00015  -0.00026  -0.00012  -0.00038   1.91172
   R26        1.90910  -0.00008   0.00007   0.00014   0.00021   1.90932
   R27        4.34981   0.00051  -0.01756   0.00072  -0.01684   4.33297
    A1        1.95847  -0.00006   0.00052  -0.00114  -0.00063   1.95784
    A2        1.93569   0.00030  -0.00009  -0.00131  -0.00140   1.93429
    A3        1.90105  -0.00004  -0.00055   0.00092   0.00037   1.90142
    A4        1.89400  -0.00014  -0.00067  -0.00075  -0.00142   1.89258
    A5        1.87214   0.00003   0.00037   0.00105   0.00142   1.87356
    A6        1.90069  -0.00010   0.00045   0.00139   0.00184   1.90253
    A7        1.96566   0.00006   0.00053  -0.00574  -0.00523   1.96043
    A8        1.95685  -0.00024   0.00140  -0.00410  -0.00270   1.95415
    A9        1.91078  -0.00003   0.00027  -0.00193  -0.00168   1.90910
   A10        1.89047   0.00001  -0.00039   0.01496   0.01456   1.90504
   A11        1.84991   0.00013   0.00014  -0.00193  -0.00181   1.84811
   A12        1.88553   0.00010  -0.00213  -0.00092  -0.00306   1.88247
   A13        2.07572  -0.00021   0.00056  -0.01304  -0.01248   2.06323
   A14        2.13345   0.00004  -0.00048   0.01020   0.00972   2.14318
   A15        2.07388   0.00018  -0.00007   0.00284   0.00277   2.07665
   A16        1.91841  -0.00027   0.00079   0.00477   0.00545   1.92386
   A17        1.92231  -0.00017  -0.00157  -0.00851  -0.01002   1.91229
   A18        1.99072   0.00101  -0.00091   0.01769   0.01672   2.00744
   A19        1.85534   0.00012  -0.00007   0.00159   0.00154   1.85689
   A20        1.86418  -0.00035  -0.00351   0.00301  -0.00064   1.86354
   A21        1.90726  -0.00040   0.00531  -0.01925  -0.01388   1.89339
   A22        1.99239  -0.00059   0.00181  -0.00094   0.00087   1.99326
   A23        1.97965  -0.00165   0.00040   0.01851   0.01891   1.99855
   A24        1.83195  -0.00003  -0.00014  -0.00345  -0.00358   1.82837
   A25        1.90921  -0.00026  -0.00198   0.00030  -0.00169   1.90752
   A26        1.87735   0.00027  -0.00071   0.00224   0.00152   1.87888
   A27        1.99178   0.00069   0.00085   0.00016   0.00101   1.99279
   A28        1.87703  -0.00069   0.00170  -0.00563  -0.00395   1.87308
   A29        1.96845   0.00002   0.00021   0.00585   0.00605   1.97450
   A30        2.12354  -0.00148  -0.00026  -0.00612  -0.00638   2.11716
   A31        2.07582   0.00046  -0.00014  -0.00206  -0.00220   2.07362
   A32        2.08328   0.00101   0.00037   0.00817   0.00854   2.09182
   A33        1.95678  -0.00017  -0.00114  -0.00278  -0.00392   1.95286
   A34        1.86467   0.00000  -0.00061  -0.00105  -0.00166   1.86301
   A35        1.89506   0.00018   0.00075   0.00168   0.00243   1.89749
   A36        1.90217   0.00002  -0.00013   0.00081   0.00067   1.90285
   A37        1.94347  -0.00006   0.00072   0.00020   0.00092   1.94439
   A38        1.89930   0.00003   0.00039   0.00120   0.00159   1.90089
   A39        1.98585   0.00019  -0.00009  -0.00036  -0.00044   1.98541
   A40        1.92701  -0.00005   0.00096   0.00061   0.00157   1.92858
   A41        1.91758   0.00023  -0.00103   0.00508   0.00405   1.92163
   A42        1.84978  -0.00003  -0.00048  -0.00282  -0.00330   1.84648
   A43        1.60846  -0.00023  -0.00347  -0.04003  -0.04244   1.56603
   A44        1.70125  -0.00078   0.00592  -0.02639  -0.01915   1.68210
   A45        2.17394   0.00096   0.02368   0.32098   0.34462   2.51856
    D1        1.08023   0.00009   0.00043  -0.00715  -0.00671   1.07352
    D2       -3.06541  -0.00003   0.00135   0.00516   0.00651  -3.05890
    D3       -0.97308  -0.00008  -0.00025   0.00008  -0.00017  -0.97325
    D4       -1.04121   0.00010   0.00100  -0.00445  -0.00345  -1.04466
    D5        1.09634  -0.00003   0.00192   0.00785   0.00976   1.10610
    D6       -3.09452  -0.00008   0.00032   0.00277   0.00309  -3.09143
    D7       -3.13277   0.00006   0.00086  -0.00595  -0.00509  -3.13785
    D8       -0.99522  -0.00006   0.00177   0.00636   0.00813  -0.98709
    D9        1.09711  -0.00011   0.00017   0.00128   0.00145   1.09856
   D10       -0.92532   0.00003  -0.00686  -0.03590  -0.04277  -0.96809
   D11        2.23441  -0.00011  -0.00764  -0.03606  -0.04370   2.19070
   D12       -3.09977   0.00029  -0.00873  -0.03766  -0.04638   3.13703
   D13        0.05996   0.00015  -0.00950  -0.03782  -0.04732   0.01265
   D14        1.16360   0.00011  -0.00614  -0.04277  -0.04890   1.11470
   D15       -1.95985  -0.00003  -0.00691  -0.04293  -0.04984  -2.00969
   D16       -0.34264  -0.00025  -0.01428   0.06448   0.05023  -0.29241
   D17        1.69593  -0.00036  -0.01481   0.06421   0.04940   1.74533
   D18       -2.43546  -0.00028  -0.00970   0.04521   0.03547  -2.39999
   D19        1.83703  -0.00034  -0.01293   0.06517   0.05228   1.88932
   D20       -2.40758  -0.00045  -0.01347   0.06491   0.05145  -2.35613
   D21       -0.25578  -0.00036  -0.00835   0.04590   0.03752  -0.21826
   D22       -2.44964  -0.00013  -0.01407   0.07004   0.05600  -2.39364
   D23       -0.41107  -0.00024  -0.01461   0.06977   0.05517  -0.35590
   D24        1.74073  -0.00016  -0.00949   0.05077   0.04124   1.78196
   D25       -0.01017   0.00007  -0.00822  -0.00990  -0.01812  -0.02829
   D26        3.11391   0.00020  -0.00748  -0.00966  -0.01714   3.09677
   D27        2.23402  -0.00101  -0.02708  -0.08443  -0.11155   2.12246
   D28       -1.86277  -0.00018  -0.00288   0.23119   0.22842  -1.63435
   D29        0.11097  -0.00105  -0.02494  -0.10374  -0.12878  -0.01781
   D30        2.29737  -0.00023  -0.00074   0.21188   0.21119   2.50856
   D31       -1.88924  -0.00082  -0.02571  -0.09770  -0.12350  -2.01273
   D32        0.29716   0.00001  -0.00152   0.21792   0.21648   0.51364
   D33       -0.05087  -0.00105   0.01160   0.04227   0.05386   0.00299
   D34        3.05493  -0.00120   0.01074   0.04202   0.05277   3.10770
   D35       -2.74364  -0.00116   0.00242  -0.07370  -0.07207  -2.81571
   D36        1.78367  -0.00019  -0.00583  -0.06672  -0.07177   1.71191
   D37        1.76650  -0.00035  -0.00690  -0.02077  -0.02767   1.73884
   D38       -1.33915  -0.00019  -0.00604  -0.02031  -0.02635  -1.36549
   D39       -2.42669  -0.00031  -0.00895  -0.02261  -0.03157  -2.45825
   D40        0.75085  -0.00015  -0.00809  -0.02216  -0.03024   0.72060
   D41       -0.22907  -0.00034  -0.00677  -0.01924  -0.02602  -0.25509
   D42        2.94847  -0.00018  -0.00591  -0.01879  -0.02470   2.92377
   D43        0.94585  -0.00012  -0.00117  -0.01027  -0.01143   0.93442
   D44       -1.11477  -0.00002   0.00037  -0.00780  -0.00744  -1.12221
   D45        3.07304  -0.00004  -0.00049  -0.00994  -0.01043   3.06261
   D46       -1.10012  -0.00033  -0.00017  -0.00623  -0.00639  -1.10652
   D47        3.12244  -0.00023   0.00136  -0.00376  -0.00240   3.12004
   D48        1.02707  -0.00025   0.00051  -0.00590  -0.00539   1.02168
   D49        3.03429   0.00005  -0.00329  -0.00347  -0.00676   3.02753
   D50        0.97366   0.00014  -0.00176  -0.00100  -0.00277   0.97090
   D51       -1.12171   0.00013  -0.00261  -0.00314  -0.00576  -1.12746
   D52        2.66663  -0.00014  -0.01287  -0.02971  -0.04257   2.62406
   D53        0.63255  -0.00021  -0.01224  -0.02967  -0.04190   0.59065
   D54       -1.65150  -0.00038  -0.01255  -0.03529  -0.04784  -1.69934
   D55        2.59760  -0.00045  -0.01193  -0.03524  -0.04717   2.55043
   D56        0.55990   0.00000  -0.01003  -0.03522  -0.04526   0.51464
   D57       -1.47419  -0.00007  -0.00941  -0.03517  -0.04459  -1.51878
   D58        3.12734   0.00028  -0.00904  -0.01382  -0.02286   3.10448
   D59       -0.04920   0.00009  -0.00989  -0.01435  -0.02424  -0.07344
         Item               Value     Threshold  Converged?
 Maximum Force            0.001650     0.000450     NO 
 RMS     Force            0.000406     0.000300     NO 
 Maximum Displacement     0.805236     0.001800     NO 
 RMS     Displacement     0.124638     0.001200     NO 
 Predicted change in Energy=-1.025769D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 31 23:50:02 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.217395   -1.625281   -0.158397
      2          6           0       -2.815353   -0.152005   -0.164452
      3          1           0       -4.015285   -1.829096    0.547783
      4          1           0       -2.369389   -2.255754    0.090350
      5          1           0       -3.580993   -1.895003   -1.143737
      6          6           0       -2.287294    0.307659    1.183960
      7          7           0       -1.811095    0.141017   -1.202322
      8          1           0       -3.690381    0.459706   -0.365424
      9          1           0       -1.380724   -0.715849   -1.524418
     10          1           0       -2.264702    0.551372   -2.005407
     11          8           0       -3.047666    0.135195    2.239638
     12          1           0       -3.902545   -0.256175    2.048944
     13          8           0       -1.206905    0.839156    1.319112
     14          1           0        2.358729    0.801088    1.339257
     15          8           0        1.064711   -0.114105   -1.097932
     16          1           0        4.622590    1.089973    0.410323
     17          6           0        2.452175    1.203929    0.332148
     18          6           0        2.159200    0.029291   -0.582757
     19          6           0        3.842099    1.800304    0.155800
     20          8           0        3.076160   -0.871307   -0.795692
     21          1           0        3.953740    2.641936    0.830139
     22          1           0        3.918571   -0.670418   -0.382565
     23          7           0        1.372438    2.187268    0.142562
     24          1           0        4.000497    2.142003   -0.862915
     25         29           0       -0.312021    1.363052   -0.619652
     26         17           0       -1.277549    3.313100   -1.342490
     27          1           0        1.659428    2.907718   -0.507051
     28          1           0        1.179088    2.662785    1.012816
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527160   0.000000
     3  H    1.084832   2.181685   0.000000
     4  H    1.085581   2.165541   1.760754   0.000000
     5  H    1.084365   2.140852   1.747626   1.766662   0.000000
     6  C    2.530469   1.519326   2.820709   2.788155   3.455944
     7  N    2.487422   1.473625   3.435501   2.779785   2.698397
     8  H    2.147963   1.086395   2.485583   3.053927   2.482416
     9  H    2.463015   2.055624   3.531891   2.440542   2.525175
    10  H    3.009466   2.046233   3.905118   3.504727   2.908582
    11  O    2.979707   2.432303   2.767146   3.285747   3.981629
    12  H    2.686306   2.468189   2.177217   3.191391   3.603105
    13  O    3.506930   2.402179   3.949876   3.526995   4.379217
    14  H    6.262858   5.471805   6.940631   5.767075   6.979574
    15  O    4.637112   3.990954   5.608559   4.218023   4.975566
    16  H    8.316334   7.562795   9.118813   7.757837   8.867015
    17  C    6.355241   5.461869   7.146592   5.939306   6.941234
    18  C    5.641406   4.995400   6.546449   5.116896   6.080084
    19  C    7.853013   6.945195   8.663988   7.418792   8.393235
    20  O    6.370515   5.968734   7.280857   5.688213   6.744388
    21  H    8.403067   7.390259   9.141948   8.032224   9.014000
    22  H    7.203057   6.757371   8.071813   6.501952   7.636914
    23  N    5.974335   4.806667   6.732232   5.808996   6.546448
    24  H    8.172316   7.225381   9.056073   7.799002   8.593909
    25  Cu   4.193339   2.961296   5.026617   4.222869   4.644972
    26  Cl   5.436239   3.969833   6.124583   5.852972   5.698219
    27  H    6.667312   5.431661   7.466757   6.576450   7.136772
    28  H    6.252065   5.026386   6.882932   6.134709   6.934156
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.439031   0.000000
     8  H    2.095796   2.081748   0.000000
     9  H    3.033933   1.011526   2.838963   0.000000
    10  H    3.198744   1.009502   2.174973   1.618214   0.000000
    11  O    1.312389   3.657352   2.702727   4.203699   4.336662
    12  H    1.917066   3.886213   2.527186   4.397704   4.446619
    13  O    1.211608   2.685158   3.024781   3.245599   3.500597
    14  H    4.674731   4.927753   6.293982   4.948256   5.711851
    15  O    4.076867   2.888987   4.845278   2.554239   3.514450
    16  H    6.996929   6.700257   8.372843   6.560792   7.318513
    17  C    4.898106   4.654015   6.226674   4.671563   5.304613
    18  C    4.792711   4.019899   5.869420   3.738050   4.676260
    19  C    6.391757   6.046183   7.668581   6.035896   6.597247
    20  O    5.837432   5.007535   6.909617   4.518741   5.657935
    21  H    6.672671   6.604454   8.038911   6.728682   7.147013
    22  H    6.474828   5.844613   7.692440   5.421109   6.508398
    23  N    4.243946   4.016309   5.373514   4.334375   4.529758
    24  H    6.862276   6.155790   7.888424   6.128820   6.564154
    25  Cu   2.875513   2.019925   3.506277   2.506502   2.528260
    26  Cl   4.054037   3.219694   3.862419   4.034374   3.006837
    27  H    5.019605   4.492501   5.885005   4.838160   4.816246
    28  H    4.194247   4.495257   5.519495   4.940177   5.042561
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959350   0.000000
    13  O    2.175162   2.999814   0.000000
    14  H    5.521160   6.389445   3.565894   0.000000
    15  O    5.302185   5.881891   3.451238   2.907224   0.000000
    16  H    7.942973   8.784937   5.905236   2.464029   4.047609
    17  C    5.918527   6.742534   3.807364   1.088707   2.389016
    18  C    5.923561   6.614537   3.950145   2.080774   1.218144
    19  C    7.388087   8.233627   5.269681   2.144619   3.598707
    20  O    6.908510   7.561261   5.073729   2.805285   2.170399
    21  H    7.569024   8.462018   5.488293   2.488370   4.433927
    22  H    7.486883   8.200835   5.607586   2.750111   2.994287
    23  N    5.305285   6.118019   3.139217   2.079986   2.632458
    24  H    7.957997   8.757183   5.794453   3.056635   3.710000
    25  Cu   4.143299   4.757643   2.198656   3.359470   2.075123
    26  Cl   5.105295   5.579620   3.634490   5.169573   4.158332
    27  H    6.114566   6.890492   3.978654   2.887173   3.135960
    28  H    5.075357   5.951208   3.018675   2.228010   3.489908
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.174810   0.000000
    18  C    2.859990   1.517452   0.000000
    19  C    1.085596   1.522712   2.552274   0.000000
    20  O    2.773543   2.442947   1.302779   2.937603   0.000000
    21  H    1.741320   2.137886   3.470240   1.084223   3.969427
    22  H    2.055064   2.484816   1.903958   2.529852   0.959525
    23  N    3.440820   1.472660   2.408723   2.499828   3.624620
    24  H    1.764908   2.169207   2.816455   1.086107   3.152611
    25  Cu   5.048347   2.927802   2.808419   4.248439   4.062404
    26  Cl   6.544180   4.600419   4.813714   5.544747   6.063253
    27  H    3.595289   2.058057   2.922473   2.535703   4.046168
    28  H    3.833333   2.052393   3.231371   2.927452   4.399931
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.527545   0.000000
    23  N    2.709724   3.863278   0.000000
    24  H    1.765942   2.854322   2.814201   0.000000
    25  Cu   4.683392   4.699907   2.024279   4.389050   0.000000
    26  Cl   5.704135   6.617366   3.239647   5.427636   2.292908
    27  H    2.668817   4.233472   1.011637   2.488688   2.507047
    28  H    2.780737   4.534545   1.010368   3.427818   2.564696
                   26         27         28
    26  Cl   0.000000
    27  H    3.080280   0.000000
    28  H    3.464887   1.612674   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.54D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.354932    1.821070   -0.820949
      2          6           0        2.709487    0.502631   -0.399836
      3          1           0        4.250887    2.039265   -0.249534
      4          1           0        2.660704    2.646777   -0.699537
      5          1           0        3.644850    1.753839   -1.863674
      6          6           0        2.267460    0.514814    1.053717
      7          7           0        1.558642    0.155346   -1.252196
      8          1           0        3.438792   -0.298358   -0.482218
      9          1           0        1.246931    0.968224   -1.767221
     10          1           0        1.841391   -0.526836   -1.940511
     11          8           0        3.161059    0.799962    1.971614
     12          1           0        4.042871    0.955416    1.627238
     13          8           0        1.134716    0.256364    1.397361
     14          1           0       -2.346467    0.991682    1.634569
     15          8           0       -1.200765    0.983455   -1.037369
     16          1           0       -4.717101    0.921367    0.966295
     17          6           0       -2.621063    0.370958    0.783346
     18          6           0       -2.237944    1.192414   -0.433655
     19          6           0       -4.103231    0.031702    0.865406
     20          8           0       -3.006055    2.169332   -0.824640
     21          1           0       -4.279408   -0.571197    1.749156
     22          1           0       -3.817906    2.248688   -0.319379
     23          7           0       -1.753476   -0.818893    0.799990
     24          1           0       -4.432292   -0.521444   -0.009452
     25         29           0       -0.050813   -0.561128   -0.264059
     26         17           0        0.479539   -2.780506   -0.488821
     27          1           0       -2.231050   -1.611327    0.390869
     28          1           0       -1.546438   -1.084384    1.752615
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6984197      0.3474596      0.2941298
 Leave Link  202 at Sat Jul 31 23:50:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2806000016 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2211
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.70D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.69%
 GePol: Cavity surface area                          =    295.248 Ang**2
 GePol: Cavity volume                                =    305.272 Ang**3
 Leave Link  301 at Sat Jul 31 23:50:02 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.72D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 31 23:50:03 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 31 23:50:03 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997413   -0.067736    0.004522   -0.023645 Ang=  -8.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04742190253    
 Leave Link  401 at Sat Jul 31 23:50:06 2021, MaxMem=  4294967296 cpu:        37.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14665563.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2197.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   1869   1450.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2197.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.16D-13 for   1873   1791.
 E= -2747.55071652758    
 DIIS: error= 8.25D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55071652758     IErMin= 1 ErrMin= 8.25D-03
 ErrMax= 8.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-01 BMatP= 2.06D-01
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.25D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.68D-02 MaxDP=3.69D+00              OVMax= 3.60D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.52D-02    CP:  1.15D+00
 E= -2747.58517755503     Delta-E=       -0.034461027448 Rises=F Damp=F
 DIIS: error= 7.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58517755503     IErMin= 2 ErrMin= 7.25D-04
 ErrMax= 7.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-03 BMatP= 2.06D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03
 Coeff-Com: -0.354D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.351D-01 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.27D-03 MaxDP=2.93D-01 DE=-3.45D-02 OVMax= 1.65D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-03    CP:  1.17D+00  1.06D+00
 E= -2747.58656993548     Delta-E=       -0.001392380454 Rises=F Damp=F
 DIIS: error= 6.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58656993548     IErMin= 3 ErrMin= 6.87D-04
 ErrMax= 6.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.48D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03
 Coeff-Com: -0.291D-01 0.514D+00 0.516D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.289D-01 0.510D+00 0.519D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=1.72D-01 DE=-1.39D-03 OVMax= 6.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.86D-04    CP:  1.17D+00  1.09D+00  6.57D-01
 E= -2747.58715579262     Delta-E=       -0.000585857138 Rises=F Damp=F
 DIIS: error= 4.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58715579262     IErMin= 4 ErrMin= 4.13D-04
 ErrMax= 4.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 3.06D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03
 Coeff-Com: -0.211D-02-0.719D-01 0.191D+00 0.883D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.210D-02-0.716D-01 0.190D+00 0.884D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.89D-04 MaxDP=8.16D-02 DE=-5.86D-04 OVMax= 7.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.14D-04    CP:  1.18D+00  1.10D+00  9.24D-01  9.43D-01
 E= -2747.58741328432     Delta-E=       -0.000257491703 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58741328432     IErMin= 5 ErrMin= 3.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 3.74D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
 Coeff-Com:  0.174D-02-0.811D-01 0.405D-01 0.390D+00 0.649D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.174D-02-0.809D-01 0.404D-01 0.388D+00 0.650D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=1.58D-02 DE=-2.57D-04 OVMax= 4.51D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.18D+00  1.11D+00  9.49D-01  1.03D+00  1.26D+00
 E= -2747.58754360119     Delta-E=       -0.000130316868 Rises=F Damp=F
 DIIS: error= 3.09D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58754360119     IErMin= 6 ErrMin= 3.09D-04
 ErrMax= 3.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-05 BMatP= 1.33D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03
 Coeff-Com:  0.878D-03 0.330D-01-0.899D-01-0.416D+00 0.892D-01 0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.875D-03 0.329D-01-0.896D-01-0.414D+00 0.890D-01 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.61D-04 MaxDP=4.87D-02 DE=-1.30D-04 OVMax= 1.02D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.49D-05    CP:  1.19D+00  1.11D+00  1.16D+00  9.54D-01  2.25D+00
                    CP:  2.55D+00
 E= -2747.58778184591     Delta-E=       -0.000238244720 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58778184591     IErMin= 7 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-05 BMatP= 8.61D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
 Coeff-Com: -0.172D-02 0.133D+00-0.121D+00-0.796D+00-0.870D+00 0.106D+01
 Coeff-Com:  0.159D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.172D-02 0.132D+00-0.121D+00-0.794D+00-0.868D+00 0.106D+01
 Coeff:      0.159D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.48D-01 DE=-2.38D-04 OVMax= 2.12D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.84D-04    CP:  1.20D+00  1.14D+00  1.46D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00
 E= -2747.58813306505     Delta-E=       -0.000351219142 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58813306505     IErMin= 8 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 6.38D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.108D-02 0.172D-01 0.180D-01 0.555D-01-0.310D+00-0.500D+00
 Coeff-Com:  0.342D+00 0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D-02 0.172D-01 0.179D-01 0.554D-01-0.309D+00-0.499D+00
 Coeff:      0.341D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.86D-04 MaxDP=1.34D-01 DE=-3.51D-04 OVMax= 1.72D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.39D-04    CP:  1.21D+00  1.16D+00  1.74D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.16D+00
 E= -2747.58828150006     Delta-E=       -0.000148435004 Rises=F Damp=F
 DIIS: error= 6.75D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58828150006     IErMin= 9 ErrMin= 6.75D-05
 ErrMax= 6.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 2.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.412D-01 0.526D-01 0.299D+00 0.206D+00-0.627D+00
 Coeff-Com: -0.387D+00 0.459D+00 0.104D+01
 Coeff:      0.180D-03-0.412D-01 0.526D-01 0.299D+00 0.206D+00-0.627D+00
 Coeff:     -0.387D+00 0.459D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=5.88D-02 DE=-1.48D-04 OVMax= 8.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.02D-05    CP:  1.21D+00  1.17D+00  1.88D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.66D+00
 E= -2747.58831423070     Delta-E=       -0.000032730641 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58831423070     IErMin=10 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 7.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.990D-03-0.249D-02-0.445D-01 0.851D-01 0.411D-01
 Coeff-Com:  0.313D-01-0.387D+00 0.752D-01 0.120D+01
 Coeff:      0.191D-03-0.990D-03-0.249D-02-0.445D-01 0.851D-01 0.411D-01
 Coeff:      0.313D-01-0.387D+00 0.752D-01 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.07D-04 MaxDP=2.26D-02 DE=-3.27D-05 OVMax= 3.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.37D-05    CP:  1.21D+00  1.18D+00  1.97D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.96D+00
 E= -2747.58831930289     Delta-E=       -0.000005072194 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58831930289     IErMin=11 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-04 0.783D-02-0.648D-02-0.622D-01-0.206D-01 0.487D-01
 Coeff-Com:  0.123D+00-0.117D+00-0.167D+00 0.286D+00 0.908D+00
 Coeff:     -0.451D-04 0.783D-02-0.648D-02-0.622D-01-0.206D-01 0.487D-01
 Coeff:      0.123D+00-0.117D+00-0.167D+00 0.286D+00 0.908D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.05D-05 MaxDP=7.95D-03 DE=-5.07D-06 OVMax= 9.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.21D+00  1.18D+00  2.00D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00  2.13D+00
                    CP:  1.80D+00
 E= -2747.58831979975     Delta-E=       -0.000000496856 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58831979975     IErMin=12 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-04 0.240D-02-0.942D-03-0.122D-01-0.164D-01 0.118D-02
 Coeff-Com:  0.386D-01 0.199D-01-0.589D-01-0.861D-01 0.233D+00 0.880D+00
 Coeff:     -0.395D-04 0.240D-02-0.942D-03-0.122D-01-0.164D-01 0.118D-02
 Coeff:      0.386D-01 0.199D-01-0.589D-01-0.861D-01 0.233D+00 0.880D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.84D-03 DE=-4.97D-07 OVMax= 2.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  1.21D+00  1.18D+00  2.01D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  2.23D+00
                    CP:  1.97D+00  1.14D+00
 E= -2747.58831993574     Delta-E=       -0.000000135992 Rises=F Damp=F
 DIIS: error= 8.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58831993574     IErMin=13 ErrMin= 8.40D-06
 ErrMax= 8.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-05-0.188D-02 0.202D-02 0.156D-01 0.435D-02-0.169D-01
 Coeff-Com: -0.247D-01 0.390D-01 0.351D-01-0.125D+00-0.243D+00 0.246D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.561D-05-0.188D-02 0.202D-02 0.156D-01 0.435D-02-0.169D-01
 Coeff:     -0.247D-01 0.390D-01 0.351D-01-0.125D+00-0.243D+00 0.246D+00
 Coeff:      0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.78D-06 MaxDP=1.21D-03 DE=-1.36D-07 OVMax= 2.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.21D+00  1.18D+00  2.01D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00  2.31D+00
                    CP:  2.07D+00  1.19D+00  2.02D+00
 E= -2747.58832005812     Delta-E=       -0.000000122382 Rises=F Damp=F
 DIIS: error= 6.89D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58832005812     IErMin=14 ErrMin= 6.89D-06
 ErrMax= 6.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 5.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-04-0.171D-02 0.112D-02 0.746D-02 0.153D-01-0.976D-02
 Coeff-Com: -0.188D-01-0.207D-01 0.384D-01 0.888D-01-0.113D+00-0.619D+00
 Coeff-Com: -0.191D+00 0.182D+01
 Coeff:      0.304D-04-0.171D-02 0.112D-02 0.746D-02 0.153D-01-0.976D-02
 Coeff:     -0.188D-01-0.207D-01 0.384D-01 0.888D-01-0.113D+00-0.619D+00
 Coeff:     -0.191D+00 0.182D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.47D-06 MaxDP=5.09D-04 DE=-1.22D-07 OVMax= 3.82D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.21D+00  1.18D+00  2.01D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00  2.33D+00
                    CP:  2.08D+00  1.20D+00  3.00D+00  2.66D+00
 E= -2747.58832020386     Delta-E=       -0.000000145734 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58832020386     IErMin=15 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 3.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-05 0.952D-03-0.152D-02-0.869D-02-0.236D-02 0.160D-01
 Coeff-Com:  0.857D-02-0.324D-01-0.172D-01 0.112D+00 0.158D+00-0.250D+00
 Coeff-Com: -0.803D+00 0.216D+00 0.160D+01
 Coeff:      0.461D-05 0.952D-03-0.152D-02-0.869D-02-0.236D-02 0.160D-01
 Coeff:      0.857D-02-0.324D-01-0.172D-01 0.112D+00 0.158D+00-0.250D+00
 Coeff:     -0.803D+00 0.216D+00 0.160D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.03D-06 MaxDP=9.14D-04 DE=-1.46D-07 OVMax= 4.22D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  1.21D+00  1.18D+00  2.01D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  2.32D+00
                    CP:  2.02D+00  1.16D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58832030467     Delta-E=       -0.000000100815 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58832030467     IErMin=16 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.170D-02-0.208D-02-0.987D-02-0.134D-01 0.241D-01
 Coeff-Com:  0.118D-01-0.769D-02-0.337D-01 0.658D-02 0.151D+00 0.245D+00
 Coeff-Com: -0.308D+00-0.995D+00 0.837D+00 0.109D+01
 Coeff:     -0.152D-04 0.170D-02-0.208D-02-0.987D-02-0.134D-01 0.241D-01
 Coeff:      0.118D-01-0.769D-02-0.337D-01 0.658D-02 0.151D+00 0.245D+00
 Coeff:     -0.308D+00-0.995D+00 0.837D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.94D-06 MaxDP=8.99D-04 DE=-1.01D-07 OVMax= 3.23D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.21D+00  1.18D+00  2.00D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  2.32D+00
                    CP:  1.97D+00  1.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00
 E= -2747.58832034093     Delta-E=       -0.000000036263 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58832034093     IErMin=17 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-05 0.471D-03-0.563D-03-0.162D-02-0.596D-02 0.741D-02
 Coeff-Com:  0.161D-02 0.700D-02-0.952D-02-0.340D-01 0.165D-01 0.180D+00
 Coeff-Com:  0.106D+00-0.489D+00-0.122D+00 0.473D+00 0.871D+00
 Coeff:     -0.778D-05 0.471D-03-0.563D-03-0.162D-02-0.596D-02 0.741D-02
 Coeff:      0.161D-02 0.700D-02-0.952D-02-0.340D-01 0.165D-01 0.180D+00
 Coeff:      0.106D+00-0.489D+00-0.122D+00 0.473D+00 0.871D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=3.25D-04 DE=-3.63D-08 OVMax= 1.24D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.26D-07    CP:  1.21D+00  1.18D+00  2.00D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  2.32D+00
                    CP:  1.96D+00  1.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.42D+00
 E= -2747.58832034563     Delta-E=       -0.000000004696 Rises=F Damp=F
 DIIS: error= 4.01D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58832034563     IErMin=18 ErrMin= 4.01D-07
 ErrMax= 4.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-06-0.223D-03 0.303D-03 0.166D-02 0.126D-02-0.356D-02
 Coeff-Com: -0.186D-02 0.399D-02 0.486D-02-0.117D-01-0.275D-01-0.201D-02
 Coeff-Com:  0.942D-01 0.709D-01-0.218D+00-0.943D-01 0.306D+00 0.876D+00
 Coeff:      0.445D-06-0.223D-03 0.303D-03 0.166D-02 0.126D-02-0.356D-02
 Coeff:     -0.186D-02 0.399D-02 0.486D-02-0.117D-01-0.275D-01-0.201D-02
 Coeff:      0.942D-01 0.709D-01-0.218D+00-0.943D-01 0.306D+00 0.876D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=1.03D-04 DE=-4.70D-09 OVMax= 3.90D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.21D+00  1.18D+00  2.00D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  2.32D+00
                    CP:  1.96D+00  1.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.52D+00  1.46D+00
 E= -2747.58832034618     Delta-E=       -0.000000000549 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58832034618     IErMin=19 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 4.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.817D-04 0.111D-03 0.350D-03 0.967D-03-0.154D-02
 Coeff-Com: -0.262D-03-0.620D-03 0.163D-02 0.467D-02-0.290D-02-0.263D-01
 Coeff-Com: -0.135D-01 0.732D-01 0.119D-01-0.708D-01-0.123D+00 0.381D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.104D-05-0.817D-04 0.111D-03 0.350D-03 0.967D-03-0.154D-02
 Coeff:     -0.262D-03-0.620D-03 0.163D-02 0.467D-02-0.290D-02-0.263D-01
 Coeff:     -0.135D-01 0.732D-01 0.119D-01-0.708D-01-0.123D+00 0.381D-01
 Coeff:      0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=5.04D-05 DE=-5.49D-10 OVMax= 1.44D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.55D-08    CP:  1.21D+00  1.18D+00  2.00D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  2.32D+00
                    CP:  1.95D+00  1.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.52D+00  1.59D+00  1.46D+00
 E= -2747.58832034629     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58832034629     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-06 0.131D-03-0.195D-03-0.874D-03-0.986D-03 0.248D-02
 Coeff-Com:  0.676D-03-0.148D-02-0.280D-02 0.297D-02 0.122D-01 0.966D-02
 Coeff-Com: -0.340D-01-0.521D-01 0.849D-01 0.631D-01-0.880D-01-0.375D+00
 Coeff-Com: -0.386D+00 0.177D+01
 Coeff:     -0.457D-06 0.131D-03-0.195D-03-0.874D-03-0.986D-03 0.248D-02
 Coeff:      0.676D-03-0.148D-02-0.280D-02 0.297D-02 0.122D-01 0.966D-02
 Coeff:     -0.340D-01-0.521D-01 0.849D-01 0.631D-01-0.880D-01-0.375D+00
 Coeff:     -0.386D+00 0.177D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.32D-05 DE=-1.07D-10 OVMax= 1.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58832034592     Delta-E=        0.000000000371 Rises=F Damp=F
 DIIS: error= 2.34D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58832034629     IErMin=20 ErrMin= 2.34D-07
 ErrMax= 2.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 7.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04-0.236D-04 0.168D-04-0.308D-03 0.366D-03-0.110D-03
 Coeff-Com:  0.749D-03-0.298D-03-0.370D-02-0.106D-02 0.151D-01 0.165D-01
 Coeff-Com: -0.383D-01-0.263D-01 0.378D-01 0.102D+00 0.426D-01-0.698D+00
 Coeff-Com: -0.259D+00 0.181D+01
 Coeff:      0.114D-04-0.236D-04 0.168D-04-0.308D-03 0.366D-03-0.110D-03
 Coeff:      0.749D-03-0.298D-03-0.370D-02-0.106D-02 0.151D-01 0.165D-01
 Coeff:     -0.383D-01-0.263D-01 0.378D-01 0.102D+00 0.426D-01-0.698D+00
 Coeff:     -0.259D+00 0.181D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=4.02D-05 DE= 3.71D-10 OVMax= 2.04D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  1.00D+00
 E= -2747.58832034626     Delta-E=       -0.000000000343 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58832034629     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 4.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-04 0.656D-04 0.696D-04-0.578D-03 0.182D-03 0.653D-03
 Coeff-Com:  0.445D-03-0.195D-02-0.279D-02 0.380D-02 0.160D-01-0.206D-02
 Coeff-Com: -0.388D-01-0.456D-02 0.739D-01 0.177D+00-0.303D-01-0.953D+00
 Coeff-Com:  0.433D+00 0.133D+01
 Coeff:      0.343D-04 0.656D-04 0.696D-04-0.578D-03 0.182D-03 0.653D-03
 Coeff:      0.445D-03-0.195D-02-0.279D-02 0.380D-02 0.160D-01-0.206D-02
 Coeff:     -0.388D-01-0.456D-02 0.739D-01 0.177D+00-0.303D-01-0.953D+00
 Coeff:      0.433D+00 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=4.80D-05 DE=-3.43D-10 OVMax= 1.68D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.53D-08    CP:  1.00D+00  1.89D+00
 E= -2747.58832034629     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 7.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58832034629     IErMin=20 ErrMin= 7.09D-08
 ErrMax= 7.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-04 0.824D-04 0.349D-04-0.156D-04-0.382D-03 0.782D-04
 Coeff-Com:  0.151D-02 0.185D-03-0.686D-02-0.676D-02 0.186D-01 0.103D-01
 Coeff-Com: -0.179D-01-0.447D-01-0.148D-01 0.303D+00 0.981D-01-0.793D+00
 Coeff-Com:  0.329D-01 0.142D+01
 Coeff:     -0.299D-04 0.824D-04 0.349D-04-0.156D-04-0.382D-03 0.782D-04
 Coeff:      0.151D-02 0.185D-03-0.686D-02-0.676D-02 0.186D-01 0.103D-01
 Coeff:     -0.179D-01-0.447D-01-0.148D-01 0.303D+00 0.981D-01-0.793D+00
 Coeff:      0.329D-01 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.31D-05 DE=-3.00D-11 OVMax= 9.48D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.92D-08    CP:  1.00D+00  2.28D+00  9.74D-01
 E= -2747.58832034635     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58832034635     IErMin=20 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 7.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04 0.765D-04-0.642D-04-0.236D-03-0.223D-04 0.990D-03
 Coeff-Com:  0.615D-03-0.403D-02-0.649D-02 0.966D-02 0.129D-01-0.802D-02
 Coeff-Com: -0.366D-01-0.470D-01 0.138D+00 0.270D+00-0.416D+00-0.360D+00
 Coeff-Com:  0.497D+00 0.948D+00
 Coeff:      0.205D-04 0.765D-04-0.642D-04-0.236D-03-0.223D-04 0.990D-03
 Coeff:      0.615D-03-0.403D-02-0.649D-02 0.966D-02 0.129D-01-0.802D-02
 Coeff:     -0.366D-01-0.470D-01 0.138D+00 0.270D+00-0.416D+00-0.360D+00
 Coeff:      0.497D+00 0.948D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.96D-08 MaxDP=4.55D-06 DE=-5.91D-11 OVMax= 3.73D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  2.45D+00  9.03D-01  1.30D+00
 E= -2747.58832034635     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.22D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58832034635     IErMin=20 ErrMin= 1.22D-08
 ErrMax= 1.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-05-0.171D-05 0.359D-04-0.175D-04-0.127D-03 0.170D-03
 Coeff-Com:  0.850D-03 0.175D-03-0.317D-02 0.121D-04 0.365D-02 0.661D-02
 Coeff-Com: -0.370D-02-0.711D-01 0.132D-01 0.195D+00-0.730D-01-0.424D+00
 Coeff-Com:  0.181D+00 0.117D+01
 Coeff:     -0.946D-05-0.171D-05 0.359D-04-0.175D-04-0.127D-03 0.170D-03
 Coeff:      0.850D-03 0.175D-03-0.317D-02 0.121D-04 0.365D-02 0.661D-02
 Coeff:     -0.370D-02-0.711D-01 0.132D-01 0.195D+00-0.730D-01-0.424D+00
 Coeff:      0.181D+00 0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=4.14D-06 DE=-5.46D-12 OVMax= 1.57D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  2.54D+00  9.23D-01  1.18D+00  1.57D+00
 E= -2747.58832034627     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 4.82D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58832034635     IErMin=20 ErrMin= 4.82D-09
 ErrMax= 4.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 5.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-05 0.334D-04 0.401D-05-0.167D-03-0.138D-03 0.764D-03
 Coeff-Com:  0.134D-02-0.182D-02-0.268D-02 0.171D-02 0.726D-02 0.823D-02
 Coeff-Com: -0.353D-01-0.466D-01 0.103D+00 0.559D-01-0.153D+00-0.155D+00
 Coeff-Com:  0.164D+00 0.105D+01
 Coeff:     -0.493D-05 0.334D-04 0.401D-05-0.167D-03-0.138D-03 0.764D-03
 Coeff:      0.134D-02-0.182D-02-0.268D-02 0.171D-02 0.726D-02 0.823D-02
 Coeff:     -0.353D-01-0.466D-01 0.103D+00 0.559D-01-0.153D+00-0.155D+00
 Coeff:      0.164D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.73D-09 MaxDP=9.41D-07 DE= 8.37D-11 OVMax= 3.76D-07

 Error on total polarization charges =  0.01471
 SCF Done:  E(UBHandHLYP) =  -2747.58832035     A.U. after   26 cycles
            NFock= 26  Conv=0.97D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739176226969D+03 PE=-9.637667122037D+03 EE= 2.585621974721D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Sat Jul 31 23:53:59 2021, MaxMem=  4294967296 cpu:      3696.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15533478D+03


 **** Warning!!: The largest beta MO coefficient is  0.14774865D+03

 Leave Link  801 at Sat Jul 31 23:53:59 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 31 23:54:00 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 31 23:54:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 31 23:58:24 2021, MaxMem=  4294967296 cpu:      4191.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.99D+00 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-03 7.91D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-05 6.93D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-07 3.52D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-09 4.90D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-11 5.71D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-15 2.56D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.58D-16 1.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 00:16:03 2021, MaxMem=  4294967296 cpu:     16892.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Sun Aug  1 00:16:14 2021, MaxMem=  4294967296 cpu:       176.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 00:16:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 00:19:48 2021, MaxMem=  4294967296 cpu:      3420.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.98389481D-01 3.44091948D+00 3.34850592D-01
 Polarizability= 1.74540944D+02-1.88196366D+00 1.53075681D+02
                -7.68119267D+00-1.68068258D+00 1.39396885D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000139767    0.000301569   -0.000369686
      2        6          -0.000433527    0.000301968    0.000115477
      3        1           0.000146612   -0.000004583   -0.000264165
      4        1           0.000000845   -0.000363390   -0.000138870
      5        1           0.000031523   -0.000137070    0.000026756
      6        6           0.000038122   -0.000180125    0.000247185
      7        7          -0.000710090    0.000303592   -0.000073523
      8        1          -0.000455124    0.000344765   -0.000071464
      9        1          -0.000005932    0.000050175    0.000425376
     10        1          -0.000022998   -0.000589506   -0.000255528
     11        8           0.000253650    0.000081617    0.000080548
     12        1           0.000142353   -0.000009978   -0.000069919
     13        8           0.000218920   -0.000894972    0.000009617
     14        1          -0.000187613    0.000218383    0.000014061
     15        8          -0.000470643   -0.000410759    0.000615742
     16        1           0.000215575    0.000146639    0.000184597
     17        6          -0.000541891    0.000336285   -0.000158751
     18        6           0.000519183    0.000634487   -0.000430112
     19        6           0.000312466    0.000310173   -0.000102000
     20        8           0.000002350   -0.000124965   -0.000210476
     21        1          -0.000026707    0.000022058   -0.000161588
     22        1           0.000005439   -0.000520033    0.000474269
     23        7           0.000002652    0.000108619   -0.000484264
     24        1          -0.000045546    0.000150266    0.000207578
     25       29           0.000308630   -0.000049305    0.000561444
     26       17           0.000401746    0.000243174    0.000180951
     27        1           0.000559411    0.000061453   -0.000273713
     28        1          -0.000119640   -0.000330536   -0.000079540
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000894972 RMS     0.000306894
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 00:19:48 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003685145 RMS     0.000772604
 Search for a local minimum.
 Step number  15 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77260D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
     Eigenvalues ---   -0.00128  -0.00079   0.00044   0.00205   0.00314
     Eigenvalues ---    0.00401   0.00610   0.01034   0.01203   0.01315
     Eigenvalues ---    0.01879   0.02740   0.03718   0.03802   0.04163
     Eigenvalues ---    0.04348   0.04484   0.04623   0.04736   0.04850
     Eigenvalues ---    0.04891   0.04922   0.05106   0.05421   0.05645
     Eigenvalues ---    0.05786   0.05964   0.06266   0.06681   0.07285
     Eigenvalues ---    0.09198   0.10045   0.12830   0.13253   0.13307
     Eigenvalues ---    0.14018   0.14663   0.15529   0.15674   0.16276
     Eigenvalues ---    0.17096   0.17339   0.17968   0.18364   0.20048
     Eigenvalues ---    0.20416   0.21153   0.23814   0.24670   0.26459
     Eigenvalues ---    0.29015   0.29754   0.31151   0.33076   0.34999
     Eigenvalues ---    0.35141   0.35980   0.36178   0.36194   0.36305
     Eigenvalues ---    0.36347   0.36519   0.36975   0.36988   0.37341
     Eigenvalues ---    0.45606   0.47207   0.47370   0.47734   0.48016
     Eigenvalues ---    0.50623   0.52867   0.55984   0.56108   0.87186
     Eigenvalues ---    0.88536   0.94095   2.90220
 Eigenvalue     1 is  -1.28D-03 should be greater than     0.000000 Eigenvector:
                          D27       D31       D29       D56       D57
   1                   -0.34128  -0.33663  -0.33529   0.23925   0.23597
                          D52       D53       A45       D54       D55
   1                    0.23391   0.23063   0.21633   0.20957   0.20629
 Eigenvalue     2 is  -7.88D-04 should be greater than     0.000000 Eigenvector:
                          D17       D16       D18       D23       D22
   1                    0.27258   0.26876   0.26459   0.26131   0.25749
                          D24       D20       D19       D21       D11
   1                    0.25332   0.23422   0.23039   0.22622  -0.19414
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.56616465D-03 EMin=-1.27673737D-03
 Quintic linear search produced a step of -0.00154.
 Iteration  1 RMS(Cart)=  0.24065824 RMS(Int)=  0.05108665
 Iteration  2 RMS(Cart)=  0.15445166 RMS(Int)=  0.01443838
 Iteration  3 RMS(Cart)=  0.05907276 RMS(Int)=  0.00154461
 Iteration  4 RMS(Cart)=  0.00125289 RMS(Int)=  0.00135020
 Iteration  5 RMS(Cart)=  0.00000312 RMS(Int)=  0.00135019
 Iteration  6 RMS(Cart)=  0.00000004 RMS(Int)=  0.00135019
 ITry= 1 IFail=0 DXMaxC= 1.36D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88591   0.00020   0.00000  -0.00132  -0.00133   2.88459
    R2        2.05003  -0.00027   0.00000  -0.00025  -0.00025   2.04979
    R3        2.05145   0.00019   0.00000   0.00026   0.00026   2.05171
    R4        2.04915  -0.00001   0.00000   0.00103   0.00103   2.05019
    R5        2.87111   0.00017   0.00000   0.00151   0.00150   2.87261
    R6        2.78475  -0.00003   0.00000  -0.00166  -0.00166   2.78309
    R7        2.05299   0.00057   0.00000  -0.00453  -0.00453   2.04846
    R8        2.48006  -0.00023  -0.00001   0.00222   0.00221   2.48227
    R9        2.28961  -0.00019   0.00001  -0.00236  -0.00235   2.28726
   R10        1.91151  -0.00018   0.00000  -0.00047  -0.00046   1.91104
   R11        1.90768  -0.00003   0.00000  -0.00172  -0.00172   1.90597
   R12        3.81710   0.00127  -0.00001   0.02375   0.02375   3.84085
   R13        1.81291  -0.00011   0.00000  -0.00198  -0.00198   1.81093
   R14        2.05736  -0.00006   0.00000   0.00489   0.00489   2.06224
   R15        2.30196   0.00028  -0.00001   0.00346   0.00345   2.30541
   R16        3.92141  -0.00024   0.00017  -0.02614  -0.02598   3.89544
   R17        2.05148   0.00009   0.00000   0.00169   0.00169   2.05317
   R18        2.86757   0.00031   0.00000   0.00440   0.00440   2.87197
   R19        2.87751   0.00066   0.00000  -0.00471  -0.00470   2.87281
   R20        2.78292  -0.00030   0.00000  -0.01062  -0.01062   2.77230
   R21        2.46190   0.00040   0.00001  -0.00292  -0.00291   2.45899
   R22        2.04889  -0.00008   0.00000   0.00030   0.00030   2.04919
   R23        2.05245  -0.00014   0.00000  -0.00063  -0.00063   2.05182
   R24        1.81324   0.00010   0.00000   0.00049   0.00049   1.81373
   R25        1.91172   0.00038   0.00000   0.00057   0.00058   1.91229
   R26        1.90932  -0.00020   0.00000  -0.00179  -0.00179   1.90753
   R27        4.33297  -0.00002   0.00003  -0.07372  -0.07370   4.25927
    A1        1.95784   0.00003   0.00000   0.00301   0.00296   1.96080
    A2        1.93429   0.00040   0.00000   0.00644   0.00641   1.94069
    A3        1.90142   0.00009   0.00000  -0.00724  -0.00724   1.89417
    A4        1.89258  -0.00015   0.00000   0.01051   0.01044   1.90302
    A5        1.87356  -0.00011   0.00000  -0.01017  -0.01019   1.86337
    A6        1.90253  -0.00029   0.00000  -0.00324  -0.00323   1.89930
    A7        1.96043  -0.00004   0.00001   0.01718   0.01719   1.97762
    A8        1.95415  -0.00036   0.00000   0.00017   0.00010   1.95424
    A9        1.90910  -0.00012   0.00000  -0.00999  -0.00999   1.89911
   A10        1.90504  -0.00007  -0.00002  -0.00066  -0.00076   1.90428
   A11        1.84811   0.00049   0.00000  -0.00221  -0.00216   1.84594
   A12        1.88247   0.00016   0.00000  -0.00556  -0.00558   1.87688
   A13        2.06323   0.00049   0.00002   0.00134   0.00134   2.06458
   A14        2.14318  -0.00036  -0.00001  -0.00145  -0.00147   2.14170
   A15        2.07665  -0.00013   0.00000  -0.00002  -0.00004   2.07661
   A16        1.92386  -0.00107  -0.00001  -0.01179  -0.01183   1.91203
   A17        1.91229   0.00011   0.00002  -0.00475  -0.00477   1.90752
   A18        2.00744   0.00142  -0.00003   0.00115   0.00111   2.00855
   A19        1.85689   0.00013   0.00000   0.00246   0.00240   1.85929
   A20        1.86354   0.00026   0.00000  -0.00065  -0.00067   1.86287
   A21        1.89339  -0.00095   0.00002   0.01412   0.01414   1.90753
   A22        1.99326  -0.00018   0.00000   0.00226   0.00226   1.99551
   A23        1.99855  -0.00369  -0.00003  -0.00200  -0.00203   1.99652
   A24        1.82837  -0.00003   0.00001  -0.00559  -0.00576   1.82261
   A25        1.90752  -0.00017   0.00000  -0.00084  -0.00087   1.90665
   A26        1.87888   0.00056   0.00000  -0.00412  -0.00422   1.87465
   A27        1.99279   0.00120   0.00000   0.02932   0.02932   2.02211
   A28        1.87308  -0.00087   0.00001  -0.01920  -0.01924   1.85384
   A29        1.97450  -0.00065  -0.00001  -0.00154  -0.00144   1.97306
   A30        2.11716  -0.00240   0.00001  -0.01555  -0.01556   2.10159
   A31        2.07362   0.00073   0.00000  -0.00279  -0.00281   2.07081
   A32        2.09182   0.00167  -0.00001   0.01790   0.01786   2.10968
   A33        1.95286   0.00036   0.00001   0.00134   0.00134   1.95419
   A34        1.86301  -0.00014   0.00000  -0.00273  -0.00273   1.86028
   A35        1.89749  -0.00004   0.00000   0.01504   0.01502   1.91251
   A36        1.90285  -0.00007   0.00000  -0.00471  -0.00473   1.89812
   A37        1.94439   0.00001   0.00000  -0.00267  -0.00270   1.94170
   A38        1.90089  -0.00013   0.00000  -0.00656  -0.00660   1.89429
   A39        1.98541   0.00048   0.00000   0.00376   0.00376   1.98917
   A40        1.92858  -0.00078   0.00000  -0.01136  -0.01136   1.91722
   A41        1.92163   0.00007  -0.00001   0.00363   0.00363   1.92526
   A42        1.84648   0.00033   0.00001   0.00779   0.00781   1.85430
   A43        1.56603   0.00104   0.00007  -0.01580  -0.02610   1.53993
   A44        1.68210  -0.00112   0.00003  -0.02790  -0.03846   1.64365
   A45        2.51856   0.00039  -0.00053   0.43402   0.43477   2.95333
    D1        1.07352   0.00036   0.00001   0.06243   0.06242   1.13594
    D2       -3.05890  -0.00004  -0.00001   0.07460   0.07462  -2.98429
    D3       -0.97325  -0.00015   0.00000   0.06115   0.06119  -0.91206
    D4       -1.04466   0.00024   0.00001   0.04228   0.04222  -1.00243
    D5        1.10610  -0.00015  -0.00002   0.05445   0.05442   1.16052
    D6       -3.09143  -0.00026   0.00000   0.04100   0.04100  -3.05043
    D7       -3.13785   0.00029   0.00001   0.04692   0.04691  -3.09095
    D8       -0.98709  -0.00010  -0.00001   0.05910   0.05910  -0.92799
    D9        1.09856  -0.00021   0.00000   0.04565   0.04568   1.14424
   D10       -0.96809  -0.00022   0.00007   0.03487   0.03495  -0.93314
   D11        2.19070  -0.00071   0.00007   0.04401   0.04408   2.23479
   D12        3.13703   0.00033   0.00007   0.02297   0.02302  -3.12314
   D13        0.01265  -0.00017   0.00007   0.03210   0.03215   0.04480
   D14        1.11470  -0.00008   0.00008   0.03091   0.03100   1.14569
   D15       -2.00969  -0.00057   0.00008   0.04004   0.04013  -1.96956
   D16       -0.29241  -0.00036  -0.00008  -0.15473  -0.15480  -0.44720
   D17        1.74533  -0.00075  -0.00008  -0.16143  -0.16147   1.58386
   D18       -2.39999  -0.00089  -0.00005  -0.14570  -0.14575  -2.54574
   D19        1.88932  -0.00072  -0.00008  -0.13294  -0.13304   1.75628
   D20       -2.35613  -0.00111  -0.00008  -0.13964  -0.13971  -2.49584
   D21       -0.21826  -0.00125  -0.00006  -0.12391  -0.12400  -0.34226
   D22       -2.39364  -0.00009  -0.00009  -0.13881  -0.13890  -2.53254
   D23       -0.35590  -0.00049  -0.00008  -0.14551  -0.14558  -0.50148
   D24        1.78196  -0.00063  -0.00006  -0.12979  -0.12986   1.65210
   D25       -0.02829  -0.00019   0.00003   0.00653   0.00656  -0.02173
   D26        3.09677   0.00028   0.00003  -0.00227  -0.00224   3.09453
   D27        2.12246  -0.00092   0.00017  -0.49203  -0.49066   1.63181
   D28       -1.63435  -0.00050  -0.00035  -0.05763  -0.05922  -1.69357
   D29       -0.01781  -0.00068   0.00020  -0.47716  -0.47573  -0.49354
   D30        2.50856  -0.00026  -0.00032  -0.04275  -0.04429   2.46427
   D31       -2.01273  -0.00051   0.00019  -0.48649  -0.48507  -2.49781
   D32        0.51364  -0.00008  -0.00033  -0.05209  -0.05363   0.46000
   D33        0.00299  -0.00309  -0.00008   0.04515   0.04499   0.04797
   D34        3.10770  -0.00303  -0.00008   0.03183   0.03182   3.13952
   D35       -2.81571  -0.00231   0.00011  -0.06530  -0.06311  -2.87881
   D36        1.71191  -0.00195   0.00011  -0.10540  -0.10737   1.60453
   D37        1.73884  -0.00049   0.00004  -0.16390  -0.16383   1.57501
   D38       -1.36549  -0.00053   0.00004  -0.15001  -0.14992  -1.51541
   D39       -2.45825  -0.00005   0.00005  -0.15231  -0.15221  -2.61047
   D40        0.72060  -0.00009   0.00005  -0.13842  -0.13830   0.58230
   D41       -0.25509  -0.00073   0.00004  -0.14842  -0.14849  -0.40357
   D42        2.92377  -0.00077   0.00004  -0.13452  -0.13458   2.78919
   D43        0.93442   0.00003   0.00002   0.04536   0.04540   0.97982
   D44       -1.12221   0.00004   0.00001   0.05091   0.05096  -1.07125
   D45        3.06261   0.00025   0.00002   0.06383   0.06386   3.12648
   D46       -1.10652  -0.00056   0.00001   0.03476   0.03477  -1.07175
   D47        3.12004  -0.00055   0.00000   0.04032   0.04033  -3.12281
   D48        1.02168  -0.00034   0.00001   0.05323   0.05323   1.07491
   D49        3.02753   0.00020   0.00001   0.03855   0.03853   3.06606
   D50        0.97090   0.00020   0.00000   0.04411   0.04409   1.01499
   D51       -1.12746   0.00041   0.00001   0.05702   0.05699  -1.07047
   D52        2.62406  -0.00012   0.00007   0.17092   0.17096   2.79502
   D53        0.59065  -0.00010   0.00006   0.16599   0.16603   0.75668
   D54       -1.69934  -0.00030   0.00007   0.15352   0.15362  -1.54572
   D55        2.55043  -0.00029   0.00007   0.14859   0.14869   2.69912
   D56        0.51464   0.00012   0.00007   0.17577   0.17583   0.69047
   D57       -1.51878   0.00014   0.00007   0.17084   0.17090  -1.34787
   D58        3.10448   0.00054   0.00004  -0.00604  -0.00595   3.09854
   D59       -0.07344   0.00052   0.00004  -0.01988  -0.01990  -0.09334
         Item               Value     Threshold  Converged?
 Maximum Force            0.003685     0.000450     NO 
 RMS     Force            0.000773     0.000300     NO 
 Maximum Displacement     1.359018     0.001800     NO 
 RMS     Displacement     0.423384     0.001200     NO 
 Predicted change in Energy=-3.074581D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 00:19:49 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.244826   -1.560088   -0.304714
      2          6           0       -2.702128   -0.147600   -0.103627
      3          1           0       -3.942610   -1.848528    0.474052
      4          1           0       -2.439970   -2.287595   -0.346219
      5          1           0       -3.791635   -1.589233   -1.241295
      6          6           0       -1.853988   -0.001816    1.149439
      7          7           0       -1.926950    0.315634   -1.267025
      8          1           0       -3.536473    0.532434    0.024711
      9          1           0       -1.552535   -0.481864   -1.763511
     10          1           0       -2.542230    0.790718   -1.909667
     11          8           0       -2.366768   -0.385246    2.296381
     12          1           0       -3.264465   -0.715314    2.236933
     13          8           0       -0.741850    0.475592    1.134620
     14          1           0        1.973887    1.266421    1.372571
     15          8           0        0.846077   -0.153592   -0.806754
     16          1           0        4.383434    1.017538    0.844061
     17          6           0        2.296751    1.353071    0.333740
     18          6           0        1.937318    0.013446   -0.287508
     19          6           0        3.769700    1.727383    0.296422
     20          8           0        2.760260   -0.992732   -0.227556
     21          1           0        3.897821    2.687718    0.783485
     22          1           0        3.611636   -0.777608    0.159830
     23          7           0        1.434560    2.348808   -0.312280
     24          1           0        4.129619    1.807587   -0.724819
     25         29           0       -0.352411    1.523447   -0.827664
     26         17           0       -1.488976    3.427682   -1.230416
     27          1           0        1.882257    2.699688   -1.149224
     28          1           0        1.304623    3.145609    0.293655
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526459   0.000000
     3  H    1.084701   2.183039   0.000000
     4  H    1.085717   2.169598   1.767357   0.000000
     5  H    1.084912   2.135326   1.741391   1.765182   0.000000
     6  C    2.545035   1.520122   2.868594   2.793770   3.462655
     7  N    2.486196   1.472747   3.431884   2.808536   2.665751
     8  H    2.138277   1.083997   2.456794   3.048356   2.483818
     9  H    2.480827   2.046586   3.547804   2.461081   2.551968
    10  H    2.931859   2.041516   3.822145   3.454104   2.769819
    11  O    2.986124   2.434950   2.818751   3.256935   3.999373
    12  H    2.678432   2.473205   2.202681   3.134412   3.624875
    13  O    3.532784   2.400899   4.010330   3.565347   4.382883
    14  H    6.167446   5.103306   6.746493   5.921773   6.944659
    15  O    4.354970   3.617207   5.238778   3.945145   4.874245
    16  H    8.133522   7.242986   8.813299   7.674602   8.830385
    17  C    6.293107   5.237566   7.014239   6.012763   6.943078
    18  C    5.415803   4.645881   6.214537   4.945593   6.024881
    19  C    7.769967   6.749827   8.502847   7.422468   8.398708
    20  O    6.032322   5.528770   6.793608   5.360331   6.656636
    21  H    8.381255   7.237771   9.063423   8.136189   9.028830
    22  H    6.916584   6.350586   7.636244   6.257642   7.578278
    23  N    6.097227   4.836092   6.866578   6.042298   6.609413
    24  H    8.117891   7.133121   8.942335   7.750700   8.634315
    25  Cu   4.260015   2.972844   5.094527   4.371926   4.657051
    26  Cl   5.368220   3.940056   6.063326   5.860937   5.520126
    27  H    6.719068   5.496992   7.566397   6.648267   7.113112
    28  H    6.572603   5.201645   7.246198   6.629564   7.123667
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.438319   0.000000
     8  H    2.093130   2.075127   0.000000
     9  H    2.967592   1.011280   2.857018   0.000000
    10  H    3.234179   1.008594   2.190216   1.618741   0.000000
    11  O    1.313559   3.658215   2.714927   4.141864   4.370871
    12  H    1.918637   3.889669   2.554367   4.357610   4.470352
    13  O    1.210367   2.682900   3.007498   3.158021   3.550825
    14  H    4.038668   4.804996   5.720098   5.032610   5.603096
    15  O    3.337676   2.849860   4.513171   2.603169   3.686294
    16  H    6.327540   6.691061   7.976940   6.654575   7.456493
    17  C    4.441814   4.634477   5.898766   4.752100   5.363287
    18  C    4.054510   3.997917   5.507197   3.821386   4.827204
    19  C    5.945051   6.073649   7.408231   6.119663   6.751639
    20  O    4.916230   4.976169   6.483719   4.606554   5.841797
    21  H    6.360096   6.615084   7.777513   6.799987   7.233667
    22  H    5.608406   5.822974   7.268420   5.518638   6.679261
    23  N    4.298442   4.042905   5.303201   4.363658   4.560060
    24  H    6.526127   6.261145   7.807482   6.213481   6.852113
    25  Cu   2.913778   2.032492   3.441932   2.517416   2.550084
    26  Cl   4.190275   3.142930   3.761655   3.946237   2.919642
    27  H    5.151845   4.495292   5.952961   4.722014   4.878373
    28  H    4.540426   4.570289   5.507923   5.055081   5.019802
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958300   0.000000
    13  O    2.175106   2.999490   0.000000
    14  H    4.735262   5.666986   2.838531   0.000000
    15  O    4.472749   5.145496   2.585792   2.835110   0.000000
    16  H    7.045726   7.964498   5.162040   2.479351   4.075491
    17  C    5.349964   6.231171   3.262587   1.091293   2.382271
    18  C    5.035931   5.827731   3.068220   2.080180   1.219969
    19  C    6.791117   7.694922   4.756431   2.143718   3.647277
    20  O    5.746800   6.515212   4.034387   2.877945   2.168807
    21  H    7.139821   8.061730   5.152024   2.463459   4.462628
    22  H    6.360826   7.183245   4.633958   2.886351   2.995329
    23  N    5.360061   6.161832   3.215466   2.073923   2.617789
    24  H    7.492611   8.355208   5.381723   3.055993   3.825517
    25  Cu   4.178565   4.783709   2.258368   3.212282   2.061377
    26  Cl   5.267565   5.686765   3.855702   4.841282   4.296219
    27  H    6.280384   7.043938   4.128982   2.902086   3.054859
    28  H    5.473295   6.289644   3.467602   2.267889   3.507975
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.174225   0.000000
    18  C    2.876131   1.519782   0.000000
    19  C    1.086488   1.520224   2.576077   0.000000
    20  O    2.797185   2.456153   1.301239   2.948313   0.000000
    21  H    1.740399   2.132365   3.484584   1.084384   3.982708
    22  H    2.070362   2.509773   1.905050   2.513687   0.959785
    23  N    3.435878   1.467040   2.388994   2.491900   3.595907
    24  H    1.774820   2.164842   2.866420   1.085776   3.156613
    25  Cu   5.047656   2.897576   2.795484   4.277494   4.047223
    26  Cl   6.678132   4.591550   4.928040   5.733753   6.213035
    27  H    3.613682   2.045572   2.821610   2.568601   3.905679
    28  H    3.782949   2.049174   3.247845   2.843937   4.417738
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.532610   0.000000
    23  N    2.717208   3.838883   0.000000
    24  H    1.761631   2.781033   2.779650   0.000000
    25  Cu   4.692100   4.688674   2.034725   4.492205   0.000000
    26  Cl   5.798356   6.755257   3.248694   5.869323   2.253908
    27  H    2.792491   4.098288   1.011942   2.454913   2.545719
    28  H    2.678484   4.553224   1.009422   3.287582   2.575757
                   26         27         28
    26  Cl   0.000000
    27  H    3.449896   0.000000
    28  H    3.194770   1.616913   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.56D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.463925    1.501366   -0.912295
      2          6           0        2.635671    0.443501   -0.187731
      3          1           0        4.239349    1.921738   -0.280962
      4          1           0        2.835647    2.304988   -1.284102
      5          1           0        3.964759    1.031453   -1.752165
      6          6           0        1.828698    1.002369    0.972973
      7          7           0        1.730831   -0.270842   -1.104226
      8          1           0        3.306626   -0.289221    0.245842
      9          1           0        1.518716    0.318627   -1.898091
     10          1           0        2.200874   -1.085249   -1.469005
     11          8           0        2.459610    1.695663    1.893152
     12          1           0        3.404374    1.771687    1.751796
     13          8           0        0.639688    0.811577    1.094802
     14          1           0       -2.170836    0.789727    1.491958
     15          8           0       -0.852181    0.929821   -1.013909
     16          1           0       -4.488237    1.317078    0.785746
     17          6           0       -2.547500    0.363026    0.560846
     18          6           0       -1.931190    1.226038   -0.527782
     19          6           0       -4.066856    0.332595    0.602203
     20          8           0       -2.512271    2.322298   -0.919932
     21          1           0       -4.380618   -0.297159    1.427341
     22          1           0       -3.373289    2.470844   -0.522731
     23          7           0       -1.950112   -0.968926    0.415122
     24          1           0       -4.477525   -0.073289   -0.317318
     25         29           0       -0.049244   -0.828156   -0.296913
     26         17           0        0.628078   -2.928908    0.159350
     27          1           0       -2.497654   -1.522201   -0.231493
     28          1           0       -1.971723   -1.460913    1.296266
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6407025      0.4014814      0.3015641
 Leave Link  202 at Sun Aug  1 00:19:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.3946210517 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2148
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.45D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.33%
 GePol: Cavity surface area                          =    290.451 Ang**2
 GePol: Cavity volume                                =    301.646 Ang**3
 Leave Link  301 at Sun Aug  1 00:19:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.13D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 00:19:49 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 00:19:50 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994995    0.090568    0.042207   -0.000037 Ang=  11.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05194171234    
 Leave Link  401 at Sun Aug  1 00:19:54 2021, MaxMem=  4294967296 cpu:        56.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13841712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    489.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.95D-15 for   2142    992.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    163.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.46D-11 for   1865   1530.
 E= -2747.19859568766    
 DIIS: error= 8.48D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.19859568766     IErMin= 1 ErrMin= 8.48D-02
 ErrMax= 8.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D+00 BMatP= 4.06D+00
 IDIUse=3 WtCom= 1.52D-01 WtEn= 8.48D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.41D-02 MaxDP=1.18D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.32D-02    CP:  1.69D+00
 E= -2744.98213692028     Delta-E=        2.216458767381 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.24D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.19859568766     IErMin= 2 ErrMin= 7.24D-02
 ErrMax= 7.24D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D+01 BMatP= 4.06D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D+00 0.163D+00
 Coeff:      0.837D+00 0.163D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.649 Goal=   None    Shift=    0.000
 RMSDP=1.46D-01 MaxDP=2.10D+01 DE= 2.22D+00 OVMax= 6.29D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.01D-02    CP:  1.52D+00  6.16D-02
 E= -2747.27346791368     Delta-E=       -2.291330993400 Rises=F Damp=F
 DIIS: error= 3.15D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.27346791368     IErMin= 3 ErrMin= 3.15D-02
 ErrMax= 3.15D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D+00 BMatP= 4.06D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D-01 0.233D+00 0.670D+00
 Coeff:      0.967D-01 0.233D+00 0.670D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=3.48D-02 MaxDP=4.71D+00 DE=-2.29D+00 OVMax= 9.39D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.21D-02    CP:  1.20D+00  1.61D-01  5.39D-01
 E= -2747.56764219150     Delta-E=       -0.294174277819 Rises=F Damp=F
 DIIS: error= 4.28D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56764219150     IErMin= 4 ErrMin= 4.28D-03
 ErrMax= 4.28D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-02 BMatP= 2.87D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-03 0.247D-01-0.571D-02 0.981D+00
 Coeff:      0.432D-03 0.247D-01-0.571D-02 0.981D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=9.19D-03 MaxDP=1.33D+00 DE=-2.94D-01 OVMax= 7.59D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.97D-03    CP:  1.11D+00  1.78D-01  4.19D-01  1.20D+00
 E= -2747.58001516871     Delta-E=       -0.012372977209 Rises=F Damp=F
 DIIS: error= 1.40D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58001516871     IErMin= 5 ErrMin= 1.40D-03
 ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 3.78D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-02-0.120D-02-0.357D-02 0.319D+00 0.687D+00
 Coeff:     -0.188D-02-0.120D-02-0.357D-02 0.319D+00 0.687D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.63D-03 MaxDP=5.46D-01 DE=-1.24D-02 OVMax= 1.86D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  1.15D+00  1.71D-01  4.58D-01  1.20D+00  1.03D+00
 E= -2747.58264463918     Delta-E=       -0.002629470471 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58264463918     IErMin= 6 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-03 BMatP= 1.04D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-03-0.338D-02 0.234D-01-0.300D-01 0.153D+00 0.858D+00
 Coeff:     -0.804D-03-0.338D-02 0.234D-01-0.300D-01 0.153D+00 0.858D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.18D-03 MaxDP=2.46D-01 DE=-2.63D-03 OVMax= 1.33D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.76D-04    CP:  1.17D+00  1.61D-01  4.90D-01  1.18D+00  1.02D+00
                    CP:  1.40D+00
 E= -2747.58346978249     Delta-E=       -0.000825143314 Rises=F Damp=F
 DIIS: error= 5.14D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58346978249     IErMin= 7 ErrMin= 5.14D-04
 ErrMax= 5.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-04 BMatP= 3.55D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-04-0.176D-02 0.166D-01-0.851D-01-0.109D+00 0.314D+00
 Coeff-Com:  0.865D+00
 Coeff:     -0.550D-04-0.176D-02 0.166D-01-0.851D-01-0.109D+00 0.314D+00
 Coeff:      0.865D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=1.48D-01 DE=-8.25D-04 OVMax= 1.06D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  1.18D+00  1.56D-01  5.08D-01  1.16D+00  1.02D+00
                    CP:  1.56D+00  1.65D+00
 E= -2747.58375612466     Delta-E=       -0.000286342170 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58375612466     IErMin= 8 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 7.42D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-04-0.684D-04-0.355D-03-0.616D-02-0.601D-01-0.154D+00
 Coeff-Com:  0.342D+00 0.878D+00
 Coeff:      0.832D-04-0.684D-04-0.355D-03-0.616D-02-0.601D-01-0.154D+00
 Coeff:      0.342D+00 0.878D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.72D-04 MaxDP=5.53D-02 DE=-2.86D-04 OVMax= 5.86D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.39D-04    CP:  1.18D+00  1.55D-01  5.13D-01  1.14D+00  9.97D-01
                    CP:  1.56D+00  1.95D+00  1.52D+00
 E= -2747.58384376327     Delta-E=       -0.000087638604 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58384376327     IErMin= 9 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-04 0.150D-03-0.831D-03 0.575D-02-0.229D-02-0.703D-01
 Coeff-Com: -0.233D-01 0.211D+00 0.880D+00
 Coeff:      0.483D-04 0.150D-03-0.831D-03 0.575D-02-0.229D-02-0.703D-01
 Coeff:     -0.233D-01 0.211D+00 0.880D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=3.40D-02 DE=-8.76D-05 OVMax= 4.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  1.18D+00  1.55D-01  5.16D-01  1.13D+00  9.84D-01
                    CP:  1.54D+00  2.06D+00  1.89D+00  1.39D+00
 E= -2747.58387592149     Delta-E=       -0.000032158226 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58387592149     IErMin=10 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-05 BMatP= 2.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-04 0.829D-05 0.236D-03 0.236D-02 0.227D-01 0.463D-01
 Coeff-Com: -0.147D+00-0.301D+00 0.255D+00 0.112D+01
 Coeff:     -0.456D-04 0.829D-05 0.236D-03 0.236D-02 0.227D-01 0.463D-01
 Coeff:     -0.147D+00-0.301D+00 0.255D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.82D-02 DE=-3.22D-05 OVMax= 5.48D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.18D+00  1.54D-01  5.18D-01  1.13D+00  9.75D-01
                    CP:  1.53D+00  2.15D+00  2.17D+00  1.74D+00  1.99D+00
 E= -2747.58390866562     Delta-E=       -0.000032744128 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58390866562     IErMin=11 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.89D-06 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.335D-04 0.356D-03-0.405D-02 0.242D-03 0.453D-01
 Coeff-Com:  0.161D-01-0.141D+00-0.491D+00-0.214D-01 0.160D+01
 Coeff:     -0.184D-04-0.335D-04 0.356D-03-0.405D-02 0.242D-03 0.453D-01
 Coeff:      0.161D-01-0.141D+00-0.491D+00-0.214D-01 0.160D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.40D-02 DE=-3.27D-05 OVMax= 7.57D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  1.18D+00  1.54D-01  5.20D-01  1.13D+00  9.74D-01
                    CP:  1.54D+00  2.19D+00  2.28D+00  1.91D+00  3.00D+00
                    CP:  2.65D+00
 E= -2747.58394151772     Delta-E=       -0.000032852100 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58394151772     IErMin=12 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-06 BMatP= 8.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-05 0.541D-05-0.523D-03-0.345D-02-0.226D-01-0.231D-01
 Coeff-Com:  0.156D+00 0.235D+00-0.410D+00-0.108D+01 0.570D+00 0.158D+01
 Coeff:      0.626D-05 0.541D-05-0.523D-03-0.345D-02-0.226D-01-0.231D-01
 Coeff:      0.156D+00 0.235D+00-0.410D+00-0.108D+01 0.570D+00 0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.24D-04 MaxDP=3.20D-02 DE=-3.29D-05 OVMax= 9.86D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.86D-05    CP:  1.18D+00  1.53D-01  5.22D-01  1.13D+00  9.83D-01
                    CP:  1.61D+00  2.18D+00  2.18D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  2.89D+00
 E= -2747.58396487172     Delta-E=       -0.000023353999 Rises=F Damp=F
 DIIS: error= 3.89D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58396487172     IErMin=13 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-06 BMatP= 5.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04 0.208D-04-0.321D-03-0.407D-03-0.778D-02-0.173D-01
 Coeff-Com:  0.471D-01 0.114D+00-0.777D-02-0.365D+00-0.289D+00 0.595D+00
 Coeff-Com:  0.932D+00
 Coeff:      0.149D-04 0.208D-04-0.321D-03-0.407D-03-0.778D-02-0.173D-01
 Coeff:      0.471D-01 0.114D+00-0.777D-02-0.365D+00-0.289D+00 0.595D+00
 Coeff:      0.932D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.90D-02 DE=-2.34D-05 OVMax= 3.70D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.02D-05    CP:  1.18D+00  1.53D-01  5.23D-01  1.13D+00  9.90D-01
                    CP:  1.65D+00  2.17D+00  2.07D+00  1.77D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.41D+00
 E= -2747.58396800696     Delta-E=       -0.000003135237 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58396800696     IErMin=14 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-05-0.199D-05-0.588D-04 0.642D-03 0.186D-02-0.175D-02
 Coeff-Com: -0.149D-01-0.412D-02 0.882D-01 0.101D+00-0.258D+00-0.128D+00
 Coeff-Com:  0.390D+00 0.825D+00
 Coeff:      0.405D-05-0.199D-05-0.588D-04 0.642D-03 0.186D-02-0.175D-02
 Coeff:     -0.149D-01-0.412D-02 0.882D-01 0.101D+00-0.258D+00-0.128D+00
 Coeff:      0.390D+00 0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.27D-05 MaxDP=4.83D-03 DE=-3.14D-06 OVMax= 1.15D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.11D-06    CP:  1.18D+00  1.53D-01  5.23D-01  1.13D+00  9.94D-01
                    CP:  1.66D+00  2.15D+00  2.01D+00  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.52D+00  1.56D+00
 E= -2747.58396838711     Delta-E=       -0.000000380153 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58396838711     IErMin=15 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.36D-08 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05-0.477D-05 0.899D-04 0.276D-03 0.273D-02 0.390D-02
 Coeff-Com: -0.193D-01-0.330D-01 0.401D-01 0.143D+00-0.408D-01-0.208D+00
 Coeff-Com: -0.644D-01 0.356D+00 0.819D+00
 Coeff:     -0.139D-05-0.477D-05 0.899D-04 0.276D-03 0.273D-02 0.390D-02
 Coeff:     -0.193D-01-0.330D-01 0.401D-01 0.143D+00-0.408D-01-0.208D+00
 Coeff:     -0.644D-01 0.356D+00 0.819D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=1.76D-03 DE=-3.80D-07 OVMax= 3.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.18D+00  1.53D-01  5.23D-01  1.14D+00  9.95D-01
                    CP:  1.67D+00  2.15D+00  1.99D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.55D+00  1.81D+00  1.52D+00
 E= -2747.58396846452     Delta-E=       -0.000000077412 Rises=F Damp=F
 DIIS: error= 7.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58396846452     IErMin=16 ErrMin= 7.68D-06
 ErrMax= 7.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-08 BMatP= 8.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-06-0.678D-08 0.422D-04-0.111D-03-0.721D-05 0.723D-03
 Coeff-Com: -0.313D-03-0.379D-02-0.950D-02 0.242D-02 0.359D-01-0.409D-02
 Coeff-Com: -0.699D-01-0.962D-01 0.113D+00 0.103D+01
 Coeff:     -0.975D-06-0.678D-08 0.422D-04-0.111D-03-0.721D-05 0.723D-03
 Coeff:     -0.313D-03-0.379D-02-0.950D-02 0.242D-02 0.359D-01-0.409D-02
 Coeff:     -0.699D-01-0.962D-01 0.113D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.28D-03 DE=-7.74D-08 OVMax= 9.70D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  1.19D+00  1.53D-01  5.23D-01  1.14D+00  9.95D-01
                    CP:  1.67D+00  2.15D+00  1.98D+00  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.89D+00  1.78D+00
                    CP:  1.86D+00
 E= -2747.58396850023     Delta-E=       -0.000000035709 Rises=F Damp=F
 DIIS: error= 6.87D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58396850023     IErMin=17 ErrMin= 6.87D-06
 ErrMax= 6.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-08 BMatP= 2.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-06 0.317D-06-0.273D-04-0.870D-04-0.795D-03-0.102D-02
 Coeff-Com:  0.583D-02 0.963D-02-0.132D-01-0.421D-01 0.164D-01 0.611D-01
 Coeff-Com:  0.102D-01-0.129D+00-0.239D+00 0.148D+00 0.117D+01
 Coeff:     -0.217D-06 0.317D-06-0.273D-04-0.870D-04-0.795D-03-0.102D-02
 Coeff:      0.583D-02 0.963D-02-0.132D-01-0.421D-01 0.164D-01 0.611D-01
 Coeff:      0.102D-01-0.129D+00-0.239D+00 0.148D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=6.17D-06 MaxDP=8.23D-04 DE=-3.57D-08 OVMax= 9.53D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.67D-07    CP:  1.19D+00  1.53D-01  5.23D-01  1.14D+00  9.95D-01
                    CP:  1.67D+00  2.14D+00  1.98D+00  1.73D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.58D+00  1.95D+00  2.03D+00
                    CP:  2.68D+00  2.17D+00
 E= -2747.58396853135     Delta-E=       -0.000000031115 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58396853135     IErMin=18 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-06 0.195D-05-0.424D-04 0.660D-04-0.202D-03-0.730D-03
 Coeff-Com:  0.203D-02 0.571D-02 0.256D-02-0.140D-01-0.220D-01 0.209D-01
 Coeff-Com:  0.570D-01 0.382D-01-0.151D+00-0.815D+00 0.255D+00 0.162D+01
 Coeff:      0.795D-06 0.195D-05-0.424D-04 0.660D-04-0.202D-03-0.730D-03
 Coeff:      0.203D-02 0.571D-02 0.256D-02-0.140D-01-0.220D-01 0.209D-01
 Coeff:      0.570D-01 0.382D-01-0.151D+00-0.815D+00 0.255D+00 0.162D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.71D-06 MaxDP=1.22D-03 DE=-3.11D-08 OVMax= 1.59D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  1.19D+00  1.53D-01  5.23D-01  1.13D+00  9.96D-01
                    CP:  1.68D+00  2.14D+00  1.97D+00  1.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  2.04D+00  2.43D+00
                    CP:  3.00D+00  3.00D+00  2.71D+00
 E= -2747.58396856832     Delta-E=       -0.000000036974 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58396856832     IErMin=19 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.51D-09 BMatP= 8.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-06-0.166D-05 0.276D-04 0.127D-04 0.537D-03 0.772D-03
 Coeff-Com: -0.441D-02-0.776D-02 0.698D-02 0.314D-01-0.381D-02-0.439D-01
 Coeff-Com: -0.238D-01 0.720D-01 0.201D+00 0.137D+00-0.877D+00-0.395D+00
 Coeff-Com:  0.191D+01
 Coeff:      0.141D-06-0.166D-05 0.276D-04 0.127D-04 0.537D-03 0.772D-03
 Coeff:     -0.441D-02-0.776D-02 0.698D-02 0.314D-01-0.381D-02-0.439D-01
 Coeff:     -0.238D-01 0.720D-01 0.201D+00 0.137D+00-0.877D+00-0.395D+00
 Coeff:      0.191D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.35D-03 DE=-3.70D-08 OVMax= 1.67D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  1.19D+00  1.53D-01  5.23D-01  1.13D+00  9.96D-01
                    CP:  1.68D+00  2.14D+00  1.97D+00  1.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  2.13D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00
 E= -2747.58396858903     Delta-E=       -0.000000020710 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396858903     IErMin=20 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-09 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-06-0.885D-06 0.196D-04-0.361D-04 0.619D-04 0.306D-03
 Coeff-Com: -0.864D-03-0.224D-02-0.734D-03 0.578D-02 0.703D-02-0.780D-02
 Coeff-Com: -0.196D-01-0.141D-01 0.588D-01 0.328D+00-0.142D+00-0.672D+00
 Coeff-Com:  0.160D+00 0.130D+01
 Coeff:     -0.150D-06-0.885D-06 0.196D-04-0.361D-04 0.619D-04 0.306D-03
 Coeff:     -0.864D-03-0.224D-02-0.734D-03 0.578D-02 0.703D-02-0.780D-02
 Coeff:     -0.196D-01-0.141D-01 0.588D-01 0.328D+00-0.142D+00-0.672D+00
 Coeff:      0.160D+00 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=5.66D-04 DE=-2.07D-08 OVMax= 8.28D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58396859364     Delta-E=       -0.000000004608 Rises=F Damp=F
 DIIS: error= 5.69D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859364     IErMin=20 ErrMin= 5.69D-07
 ErrMax= 5.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-06-0.359D-05-0.425D-05-0.110D-03-0.110D-03 0.955D-03
 Coeff-Com:  0.161D-02-0.176D-02-0.659D-02 0.141D-02 0.970D-02 0.299D-02
 Coeff-Com: -0.205D-01-0.449D-01 0.178D-01 0.229D+00-0.101D-01-0.517D+00
 Coeff-Com:  0.183D+00 0.115D+01
 Coeff:     -0.163D-06-0.359D-05-0.425D-05-0.110D-03-0.110D-03 0.955D-03
 Coeff:      0.161D-02-0.176D-02-0.659D-02 0.141D-02 0.970D-02 0.299D-02
 Coeff:     -0.205D-01-0.449D-01 0.178D-01 0.229D+00-0.101D-01-0.517D+00
 Coeff:      0.183D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.79D-04 DE=-4.61D-09 OVMax= 3.25D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.00D+00
 E= -2747.58396859443     Delta-E=       -0.000000000795 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859443     IErMin=20 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-11 BMatP= 2.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-05 0.656D-05-0.154D-04-0.457D-04 0.256D-03 0.569D-03
 Coeff-Com: -0.608D-04-0.154D-02-0.121D-02 0.210D-02 0.406D-02 0.146D-02
 Coeff-Com: -0.169D-01-0.771D-01 0.594D-01 0.169D+00-0.107D+00-0.323D+00
 Coeff-Com:  0.157D+00 0.113D+01
 Coeff:     -0.478D-05 0.656D-05-0.154D-04-0.457D-04 0.256D-03 0.569D-03
 Coeff:     -0.608D-04-0.154D-02-0.121D-02 0.210D-02 0.406D-02 0.146D-02
 Coeff:     -0.169D-01-0.771D-01 0.594D-01 0.169D+00-0.107D+00-0.323D+00
 Coeff:      0.157D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.65D-07 MaxDP=1.29D-04 DE=-7.95D-10 OVMax= 1.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.41D+00
 E= -2747.58396859453     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859453     IErMin=20 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-11 BMatP= 7.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-06 0.249D-04 0.373D-04-0.193D-03-0.356D-03 0.331D-03
 Coeff-Com:  0.140D-02-0.308D-03-0.211D-02-0.790D-04 0.495D-02 0.855D-02
 Coeff-Com: -0.208D-01-0.472D-01 0.425D-01 0.111D+00-0.128D+00-0.281D+00
 Coeff-Com:  0.291D+00 0.102D+01
 Coeff:      0.125D-06 0.249D-04 0.373D-04-0.193D-03-0.356D-03 0.331D-03
 Coeff:      0.140D-02-0.308D-03-0.211D-02-0.790D-04 0.495D-02 0.855D-02
 Coeff:     -0.208D-01-0.472D-01 0.425D-01 0.111D+00-0.128D+00-0.281D+00
 Coeff:      0.291D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=3.55D-05 DE=-1.01D-10 OVMax= 4.80D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.87D-08    CP:  1.00D+00  1.52D+00  9.66D-01
 E= -2747.58396859468     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859468     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-12 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05-0.660D-05-0.507D-04-0.868D-04 0.619D-04 0.236D-03
 Coeff-Com:  0.905D-04-0.375D-03-0.285D-03 0.318D-03 0.358D-02 0.791D-02
 Coeff-Com: -0.183D-01-0.208D-01 0.436D-01 0.371D-01-0.104D+00-0.194D+00
 Coeff-Com:  0.271D+00 0.974D+00
 Coeff:      0.193D-05-0.660D-05-0.507D-04-0.868D-04 0.619D-04 0.236D-03
 Coeff:      0.905D-04-0.375D-03-0.285D-03 0.318D-03 0.358D-02 0.791D-02
 Coeff:     -0.183D-01-0.208D-01 0.436D-01 0.371D-01-0.104D+00-0.194D+00
 Coeff:      0.271D+00 0.974D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=7.03D-08 MaxDP=1.23D-05 DE=-1.49D-10 OVMax= 2.12D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.71D-08    CP:  1.00D+00  1.54D+00  7.83D-01  1.62D+00
 E= -2747.58396859464     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 9.96D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58396859468     IErMin=20 ErrMin= 9.96D-08
 ErrMax= 9.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-12 BMatP= 6.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-05 0.574D-05 0.231D-04 0.638D-05-0.920D-04-0.455D-04
 Coeff-Com:  0.177D-03 0.849D-04-0.334D-03-0.120D-02 0.147D-02 0.679D-02
 Coeff-Com: -0.476D-02-0.152D-01 0.181D-01 0.428D-01-0.525D-01-0.170D+00
 Coeff-Com:  0.320D-01 0.114D+01
 Coeff:     -0.331D-05 0.574D-05 0.231D-04 0.638D-05-0.920D-04-0.455D-04
 Coeff:      0.177D-03 0.849D-04-0.334D-03-0.120D-02 0.147D-02 0.679D-02
 Coeff:     -0.476D-02-0.152D-01 0.181D-01 0.428D-01-0.525D-01-0.170D+00
 Coeff:      0.320D-01 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.98D-08 MaxDP=1.01D-05 DE= 4.27D-11 OVMax= 1.89D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.54D+00  7.27D-01  1.82D+00  2.07D+00
 E= -2747.58396859469     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 8.70D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859469     IErMin=20 ErrMin= 8.70D-08
 ErrMax= 8.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-12 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04 0.488D-04-0.107D-04-0.822D-04-0.442D-04 0.943D-04
 Coeff-Com: -0.740D-05-0.118D-03-0.976D-03-0.179D-02 0.621D-02 0.584D-02
 Coeff-Com: -0.159D-01-0.128D-01 0.397D-01 0.794D-01-0.908D-01-0.429D+00
 Coeff-Com: -0.198D+00 0.162D+01
 Coeff:      0.233D-04 0.488D-04-0.107D-04-0.822D-04-0.442D-04 0.943D-04
 Coeff:     -0.740D-05-0.118D-03-0.976D-03-0.179D-02 0.621D-02 0.584D-02
 Coeff:     -0.159D-01-0.128D-01 0.397D-01 0.794D-01-0.908D-01-0.429D+00
 Coeff:     -0.198D+00 0.162D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.23D-08 MaxDP=1.02D-05 DE=-5.37D-11 OVMax= 2.69D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.53D+00  5.86D-01  2.09D+00  2.46D+00
                    CP:  1.07D+00
 E= -2747.58396859468     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 6.61D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58396859469     IErMin=20 ErrMin= 6.61D-08
 ErrMax= 6.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.855D-05-0.249D-04 0.243D-04 0.480D-04-0.493D-04-0.136D-04
 Coeff-Com:  0.174D-03 0.622D-03-0.167D-02-0.429D-02 0.478D-02 0.104D-01
 Coeff-Com: -0.162D-01-0.284D-01 0.429D-01 0.124D+00-0.407D-01-0.816D+00
 Coeff-Com: -0.772D-01 0.180D+01
 Coeff:     -0.855D-05-0.249D-04 0.243D-04 0.480D-04-0.493D-04-0.136D-04
 Coeff:      0.174D-03 0.622D-03-0.167D-02-0.429D-02 0.478D-02 0.104D-01
 Coeff:     -0.162D-01-0.284D-01 0.429D-01 0.124D+00-0.407D-01-0.816D+00
 Coeff:     -0.772D-01 0.180D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.32D-08 MaxDP=8.56D-06 DE= 1.46D-11 OVMax= 3.66D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.00D+00  1.53D+00  4.82D-01  2.36D+00  3.00D+00
                    CP:  1.45D+00  1.76D+00
 E= -2747.58396859463     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.82D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58396859469     IErMin=20 ErrMin= 3.82D-08
 ErrMax= 3.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-13 BMatP= 9.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.549D-04-0.108D-04 0.108D-03 0.229D-03-0.296D-05
 Coeff-Com: -0.357D-03-0.207D-02-0.849D-03 0.361D-02 0.438D-02-0.405D-02
 Coeff-Com: -0.181D-01-0.138D-01 0.691D-01 0.167D+00-0.108D+00-0.992D+00
 Coeff-Com:  0.579D+00 0.132D+01
 Coeff:     -0.197D-04-0.549D-04-0.108D-04 0.108D-03 0.229D-03-0.296D-05
 Coeff:     -0.357D-03-0.207D-02-0.849D-03 0.361D-02 0.438D-02-0.405D-02
 Coeff:     -0.181D-01-0.138D-01 0.691D-01 0.167D+00-0.108D+00-0.992D+00
 Coeff:      0.579D+00 0.132D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=4.68D-06 DE= 5.00D-11 OVMax= 3.22D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.53D+00  4.52D-01  2.58D+00  3.00D+00
                    CP:  1.75D+00  2.37D+00  2.26D+00
 E= -2747.58396859463     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58396859469     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-13 BMatP= 4.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-04-0.663D-05 0.653D-04 0.780D-04-0.134D-03-0.408D-03
 Coeff-Com: -0.924D-04 0.162D-02-0.313D-03-0.326D-02 0.510D-02 0.456D-02
 Coeff-Com: -0.244D-01-0.167D-01 0.837D-01 0.252D+00-0.344D+00-0.462D+00
 Coeff-Com:  0.486D+00 0.102D+01
 Coeff:     -0.330D-04-0.663D-05 0.653D-04 0.780D-04-0.134D-03-0.408D-03
 Coeff:     -0.924D-04 0.162D-02-0.313D-03-0.326D-02 0.510D-02 0.456D-02
 Coeff:     -0.244D-01-0.167D-01 0.837D-01 0.252D+00-0.344D+00-0.462D+00
 Coeff:      0.486D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.69D-06 DE=-4.55D-12 OVMax= 1.51D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.66D-09    CP:  1.00D+00  1.53D+00  4.54D-01  2.66D+00  3.00D+00
                    CP:  1.78D+00  2.57D+00  2.94D+00  1.01D+00
 E= -2747.58396859470     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 3.18D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396859470     IErMin=20 ErrMin= 3.18D-09
 ErrMax= 3.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-05-0.530D-05-0.346D-04-0.663D-04-0.579D-04 0.675D-03
 Coeff-Com:  0.991D-03-0.138D-02-0.300D-02 0.410D-02 0.811D-02-0.875D-02
 Coeff-Com: -0.288D-01-0.664D-02 0.155D+00 0.768D-01-0.377D+00-0.544D-01
 Coeff-Com:  0.499D+00 0.734D+00
 Coeff:      0.989D-05-0.530D-05-0.346D-04-0.663D-04-0.579D-04 0.675D-03
 Coeff:      0.991D-03-0.138D-02-0.300D-02 0.410D-02 0.811D-02-0.875D-02
 Coeff:     -0.288D-01-0.664D-02 0.155D+00 0.768D-01-0.377D+00-0.544D-01
 Coeff:      0.499D+00 0.734D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.00D-09 MaxDP=6.43D-07 DE=-6.37D-11 OVMax= 3.63D-07

 Error on total polarization charges =  0.01465
 SCF Done:  E(UBHandHLYP) =  -2747.58396859     A.U. after   30 cycles
            NFock= 30  Conv=0.50D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739238507207D+03 PE=-9.670067504776D+03 EE= 2.601850407922D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Aug  1 00:24:24 2021, MaxMem=  4294967296 cpu:      4297.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14979235D+03


 **** Warning!!: The largest beta MO coefficient is  0.14248561D+03

 Leave Link  801 at Sun Aug  1 00:24:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 00:24:24 2021, MaxMem=  4294967296 cpu:         8.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 00:24:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 00:28:53 2021, MaxMem=  4294967296 cpu:      4275.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.36D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 5.61D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-01 1.47D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-03 5.04D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-05 5.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 3.52D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-09 3.68D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-11 3.13D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-13 2.52D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-15 4.39D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-16 1.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 00:46:45 2021, MaxMem=  4294967296 cpu:     17114.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Sun Aug  1 00:46:53 2021, MaxMem=  4294967296 cpu:       136.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 00:46:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 00:50:29 2021, MaxMem=  4294967296 cpu:      3436.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.10933471D+00 2.61269707D+00-6.09242901D-01
 Polarizability= 1.74584276D+02-3.84092071D+00 1.57464409D+02
                -6.73768240D+00-1.65189538D+00 1.34362815D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000533951    0.000210267   -0.000947757
      2        6          -0.000053790    0.000092194    0.000420609
      3        1           0.000951375   -0.000182372    0.001089466
      4        1          -0.000195694   -0.000348036    0.000204787
      5        1           0.000234064   -0.000283833    0.000021837
      6        6           0.002919415    0.002145678   -0.000149923
      7        7           0.001016499   -0.001104667    0.000232478
      8        1          -0.001542529    0.002236475    0.000308979
      9        1           0.000550494   -0.000080703   -0.000082150
     10        1          -0.000356230   -0.000011610   -0.000515167
     11        8          -0.000473294   -0.001331007    0.001381431
     12        1          -0.000276979   -0.000833647   -0.001047514
     13        8          -0.008523371    0.002579306    0.006156858
     14        1          -0.000003494   -0.000290171   -0.001968372
     15        8           0.011099981    0.000035887   -0.006782493
     16        1           0.000172927    0.000355081   -0.000470510
     17        6           0.000827061   -0.001458554    0.001490553
     18        6          -0.005353467    0.000300069   -0.002644559
     19        6          -0.000262714   -0.000432019    0.000085700
     20        8           0.002440034   -0.001358797    0.001181558
     21        1           0.000181171    0.000040185   -0.000146875
     22        1          -0.000529973    0.000046872    0.000338383
     23        7          -0.003048392    0.000278663   -0.000446327
     24        1           0.001111997   -0.000725841    0.000249667
     25       29           0.000134210   -0.003746313    0.002725335
     26       17           0.000606892    0.002477589   -0.000380472
     27        1          -0.000750160    0.000939401   -0.000350817
     28        1          -0.000342081    0.000449904    0.000045297
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011099981 RMS     0.002225813
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 00:50:29 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019921311 RMS     0.004249398
 Search for a local minimum.
 Step number  16 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42494D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.35D-03 DEPred=-3.07D-03 R=-1.42D+00
 Trust test=-1.42D+00 RLast= 1.21D+00 DXMaxT set to 7.48D-01
 ITU= -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.65326.
 Iteration  1 RMS(Cart)=  0.19775671 RMS(Int)=  0.02256080
 Iteration  2 RMS(Cart)=  0.09243387 RMS(Int)=  0.00190825
 Iteration  3 RMS(Cart)=  0.00328776 RMS(Int)=  0.00029988
 Iteration  4 RMS(Cart)=  0.00000339 RMS(Int)=  0.00029987
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00029987
 ITry= 1 IFail=0 DXMaxC= 9.02D-01 DCOld= 1.00D+10 DXMaxT= 7.48D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88459   0.00033   0.00087   0.00000   0.00087   2.88545
    R2        2.04979   0.00022   0.00016   0.00000   0.00016   2.04995
    R3        2.05171   0.00007  -0.00017   0.00000  -0.00017   2.05154
    R4        2.05019  -0.00013  -0.00068   0.00000  -0.00068   2.04951
    R5        2.87261   0.00192  -0.00098   0.00000  -0.00098   2.87163
    R6        2.78309   0.00847   0.00108   0.00000   0.00108   2.78417
    R7        2.04846   0.00263   0.00296   0.00000   0.00296   2.05142
    R8        2.48227   0.00121  -0.00144   0.00000  -0.00144   2.48082
    R9        2.28726  -0.00689   0.00153   0.00000   0.00153   2.28879
   R10        1.91104   0.00031   0.00030   0.00000   0.00030   1.91135
   R11        1.90597   0.00054   0.00112   0.00000   0.00112   1.90709
   R12        3.84085   0.00148  -0.01551   0.00000  -0.01551   3.82534
   R13        1.81093   0.00061   0.00130   0.00000   0.00130   1.81222
   R14        2.06224  -0.00185  -0.00319   0.00000  -0.00319   2.05905
   R15        2.30541  -0.00633  -0.00225   0.00000  -0.00225   2.30315
   R16        3.89544   0.00469   0.01697   0.00000   0.01697   3.91241
   R17        2.05317  -0.00036  -0.00110   0.00000  -0.00110   2.05206
   R18        2.87197  -0.00191  -0.00288   0.00000  -0.00288   2.86910
   R19        2.87281   0.00099   0.00307   0.00000   0.00307   2.87588
   R20        2.77230   0.00388   0.00694   0.00000   0.00694   2.77924
   R21        2.45899   0.00230   0.00190   0.00000   0.00190   2.46089
   R22        2.04919  -0.00002  -0.00020   0.00000  -0.00020   2.04899
   R23        2.05182   0.00008   0.00041   0.00000   0.00041   2.05223
   R24        1.81373  -0.00032  -0.00032   0.00000  -0.00032   1.81341
   R25        1.91229   0.00029  -0.00038   0.00000  -0.00038   1.91192
   R26        1.90753   0.00042   0.00117   0.00000   0.00117   1.90870
   R27        4.25927   0.00185   0.04814   0.00000   0.04814   4.30741
    A1        1.96080  -0.00083  -0.00193   0.00000  -0.00192   1.95888
    A2        1.94069   0.00038  -0.00419   0.00000  -0.00418   1.93652
    A3        1.89417   0.00059   0.00473   0.00000   0.00473   1.89891
    A4        1.90302  -0.00036  -0.00682   0.00000  -0.00680   1.89622
    A5        1.86337   0.00055   0.00666   0.00000   0.00666   1.87003
    A6        1.89930  -0.00031   0.00211   0.00000   0.00211   1.90141
    A7        1.97762  -0.00352  -0.01123   0.00000  -0.01123   1.96639
    A8        1.95424  -0.00923  -0.00006   0.00000  -0.00005   1.95420
    A9        1.89911   0.00428   0.00652   0.00000   0.00653   1.90564
   A10        1.90428   0.01559   0.00049   0.00000   0.00051   1.90479
   A11        1.84594  -0.00612   0.00141   0.00000   0.00140   1.84735
   A12        1.87688  -0.00082   0.00365   0.00000   0.00365   1.88054
   A13        2.06458  -0.00674  -0.00088   0.00000  -0.00087   2.06370
   A14        2.14170   0.00918   0.00096   0.00000   0.00097   2.14267
   A15        2.07661  -0.00249   0.00002   0.00000   0.00003   2.07664
   A16        1.91203   0.00024   0.00773   0.00000   0.00773   1.91977
   A17        1.90752  -0.01093   0.00312   0.00000   0.00313   1.91065
   A18        2.00855   0.01992  -0.00073   0.00000  -0.00072   2.00783
   A19        1.85929   0.00251  -0.00157   0.00000  -0.00155   1.85773
   A20        1.86287  -0.01049   0.00044   0.00000   0.00045   1.86332
   A21        1.90753  -0.00224  -0.00924   0.00000  -0.00924   1.89829
   A22        1.99551  -0.00163  -0.00147   0.00000  -0.00147   1.99404
   A23        1.99652  -0.00875   0.00133   0.00000   0.00133   1.99785
   A24        1.82261   0.00018   0.00376   0.00000   0.00380   1.82641
   A25        1.90665   0.00003   0.00057   0.00000   0.00058   1.90723
   A26        1.87465  -0.00123   0.00276   0.00000   0.00278   1.87743
   A27        2.02211  -0.00057  -0.01915   0.00000  -0.01915   2.00296
   A28        1.85384  -0.00147   0.01257   0.00000   0.01258   1.86642
   A29        1.97306   0.00276   0.00094   0.00000   0.00091   1.97397
   A30        2.10159  -0.00616   0.01017   0.00000   0.01017   2.11177
   A31        2.07081   0.00486   0.00184   0.00000   0.00184   2.07265
   A32        2.10968   0.00129  -0.01167   0.00000  -0.01166   2.09802
   A33        1.95419   0.00020  -0.00087   0.00000  -0.00087   1.95332
   A34        1.86028  -0.00020   0.00178   0.00000   0.00178   1.86206
   A35        1.91251  -0.00105  -0.00981   0.00000  -0.00981   1.90270
   A36        1.89812   0.00015   0.00309   0.00000   0.00309   1.90121
   A37        1.94170   0.00115   0.00176   0.00000   0.00177   1.94346
   A38        1.89429  -0.00032   0.00431   0.00000   0.00432   1.89861
   A39        1.98917  -0.00044  -0.00246   0.00000  -0.00246   1.98672
   A40        1.91722   0.00191   0.00742   0.00000   0.00742   1.92464
   A41        1.92526   0.00031  -0.00237   0.00000  -0.00237   1.92289
   A42        1.85430  -0.00078  -0.00510   0.00000  -0.00511   1.84919
   A43        1.53993   0.00425   0.01705   0.00000   0.01903   1.55897
   A44        1.64365  -0.00193   0.02512   0.00000   0.02738   1.67103
   A45        2.95333  -0.00866  -0.28402   0.00000  -0.28434   2.66899
    D1        1.13594  -0.00654  -0.04078   0.00000  -0.04077   1.09517
    D2       -2.98429   0.00427  -0.04875   0.00000  -0.04875  -3.03304
    D3       -0.91206   0.00039  -0.03998   0.00000  -0.03998  -0.95204
    D4       -1.00243  -0.00575  -0.02758   0.00000  -0.02757  -1.03000
    D5        1.16052   0.00505  -0.03555   0.00000  -0.03555   1.12497
    D6       -3.05043   0.00118  -0.02678   0.00000  -0.02678  -3.07721
    D7       -3.09095  -0.00598  -0.03064   0.00000  -0.03064  -3.12158
    D8       -0.92799   0.00483  -0.03861   0.00000  -0.03861  -0.96660
    D9        1.14424   0.00095  -0.02984   0.00000  -0.02985   1.11439
   D10       -0.93314   0.00108  -0.02283   0.00000  -0.02283  -0.95598
   D11        2.23479   0.00348  -0.02880   0.00000  -0.02880   2.20599
   D12       -3.12314   0.00368  -0.01504   0.00000  -0.01503  -3.13817
   D13        0.04480   0.00608  -0.02100   0.00000  -0.02100   0.02380
   D14        1.14569   0.00037  -0.02025   0.00000  -0.02025   1.12544
   D15       -1.96956   0.00276  -0.02622   0.00000  -0.02622  -1.99578
   D16       -0.44720   0.00377   0.10112   0.00000   0.10112  -0.34608
   D17        1.58386   0.00070   0.10548   0.00000   0.10547   1.68934
   D18       -2.54574   0.00359   0.09522   0.00000   0.09522  -2.45053
   D19        1.75628   0.00425   0.08691   0.00000   0.08691   1.84319
   D20       -2.49584   0.00118   0.09127   0.00000   0.09127  -2.40457
   D21       -0.34226   0.00407   0.08100   0.00000   0.08101  -0.26125
   D22       -2.53254   0.00449   0.09074   0.00000   0.09074  -2.44180
   D23       -0.50148   0.00142   0.09510   0.00000   0.09509  -0.40638
   D24        1.65210   0.00431   0.08483   0.00000   0.08483   1.73694
   D25       -0.02173   0.00173  -0.00428   0.00000  -0.00428  -0.02601
   D26        3.09453  -0.00039   0.00147   0.00000   0.00147   3.09600
   D27        1.63181   0.01229   0.32053   0.00000   0.32030   1.95210
   D28       -1.69357   0.00395   0.03869   0.00000   0.03893  -1.65464
   D29       -0.49354   0.00689   0.31078   0.00000   0.31054  -0.18300
   D30        2.46427  -0.00145   0.02893   0.00000   0.02917   2.49343
   D31       -2.49781   0.01057   0.31688   0.00000   0.31664  -2.18117
   D32        0.46000   0.00223   0.03504   0.00000   0.03527   0.49527
   D33        0.04797  -0.00013  -0.02939   0.00000  -0.02937   0.01860
   D34        3.13952  -0.00023  -0.02079   0.00000  -0.02081   3.11871
   D35       -2.87881   0.00059   0.04122   0.00000   0.04016  -2.83866
   D36        1.60453  -0.00142   0.07014   0.00000   0.07121   1.67574
   D37        1.57501   0.00012   0.10702   0.00000   0.10701   1.68202
   D38       -1.51541   0.00011   0.09794   0.00000   0.09792  -1.41749
   D39       -2.61047  -0.00004   0.09943   0.00000   0.09942  -2.51104
   D40        0.58230  -0.00004   0.09035   0.00000   0.09033   0.67263
   D41       -0.40357   0.00201   0.09700   0.00000   0.09702  -0.30655
   D42        2.78919   0.00201   0.08791   0.00000   0.08794   2.87713
   D43        0.97982  -0.00020  -0.02966   0.00000  -0.02966   0.95016
   D44       -1.07125  -0.00017  -0.03329   0.00000  -0.03330  -1.10455
   D45        3.12648  -0.00057  -0.04172   0.00000  -0.04173   3.08475
   D46       -1.07175  -0.00008  -0.02271   0.00000  -0.02271  -1.09446
   D47       -3.12281  -0.00005  -0.02635   0.00000  -0.02635   3.13402
   D48        1.07491  -0.00046  -0.03478   0.00000  -0.03478   1.04014
   D49        3.06606   0.00005  -0.02517   0.00000  -0.02516   3.04089
   D50        1.01499   0.00008  -0.02880   0.00000  -0.02880   0.98619
   D51       -1.07047  -0.00032  -0.03723   0.00000  -0.03722  -1.10769
   D52        2.79502   0.00075  -0.11168   0.00000  -0.11167   2.68334
   D53        0.75668   0.00037  -0.10846   0.00000  -0.10846   0.64822
   D54       -1.54572  -0.00024  -0.10035   0.00000  -0.10036  -1.64608
   D55        2.69912  -0.00062  -0.09713   0.00000  -0.09714   2.60198
   D56        0.69047  -0.00016  -0.11486   0.00000  -0.11486   0.57561
   D57       -1.34787  -0.00054  -0.11165   0.00000  -0.11164  -1.45952
   D58        3.09854   0.00057   0.00388   0.00000   0.00387   3.10241
   D59       -0.09334   0.00025   0.01300   0.00000   0.01301  -0.08033
         Item               Value     Threshold  Converged?
 Maximum Force            0.019921     0.000450     NO 
 RMS     Force            0.004249     0.000300     NO 
 Maximum Displacement     0.901645     0.001800     NO 
 RMS     Displacement     0.277761     0.001200     NO 
 Predicted change in Energy=-8.233571D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 00:50:29 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.222599   -1.606792   -0.214831
      2          6           0       -2.781382   -0.146825   -0.142032
      3          1           0       -3.987978   -1.841317    0.517257
      4          1           0       -2.380520   -2.274906   -0.062795
      5          1           0       -3.648740   -1.794700   -1.194297
      6          6           0       -2.142831    0.206176    1.190947
      7          7           0       -1.852070    0.203012   -1.230456
      8          1           0       -3.652865    0.494140   -0.232195
      9          1           0       -1.435521   -0.635748   -1.612532
     10          1           0       -2.364588    0.636238   -1.984179
     11          8           0       -2.820987   -0.037040    2.288390
     12          1           0       -3.693109   -0.406706    2.138707
     13          8           0       -1.048879    0.718582    1.278477
     14          1           0        2.218621    0.957446    1.367620
     15          8           0        0.996184   -0.142446   -1.000152
     16          1           0        4.550352    1.043874    0.559552
     17          6           0        2.397659    1.254202    0.334607
     18          6           0        2.088024    0.011577   -0.480942
     19          6           0        3.824290    1.766440    0.199102
     20          8           0        2.976227   -0.933551   -0.597866
     21          1           0        3.938778    2.654474    0.810616
     22          1           0        3.820381   -0.724648   -0.192126
     23          7           0        1.386664    2.261961   -0.019374
     24          1           0        4.057629    2.018813   -0.831063
     25         29           0       -0.326272    1.421182   -0.695928
     26         17           0       -1.354340    3.359267   -1.314393
     27          1           0        1.734844    2.865100   -0.753280
     28          1           0        1.203160    2.863755    0.770785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526917   0.000000
     3  H    1.084786   2.182164   0.000000
     4  H    1.085628   2.166956   1.763061   0.000000
     5  H    1.084555   2.138939   1.745472   1.766148   0.000000
     6  C    2.535540   1.519602   2.837367   2.790006   3.458418
     7  N    2.487012   1.473320   3.434514   2.789761   2.687040
     8  H    2.144608   1.085563   2.475548   3.052077   2.482830
     9  H    2.467822   2.052501   3.536162   2.445721   2.533067
    10  H    2.982944   2.044605   3.876965   3.488084   2.860493
    11  O    2.981867   2.433223   2.784636   3.275687   3.987938
    12  H    2.683417   2.469930   2.184984   3.171698   3.610735
    13  O    3.516019   2.401737   3.971252   3.540233   4.380693
    14  H    6.219835   5.338399   6.861346   5.800542   6.968763
    15  O    4.534221   3.873809   5.480015   4.102213   4.933858
    16  H    8.248907   7.460852   9.012724   7.709643   8.852039
    17  C    6.330440   5.386328   7.098730   5.953447   6.942067
    18  C    5.558115   4.883755   6.430196   5.036937   6.056564
    19  C    7.823597   6.885627   8.610962   7.409503   8.394609
    20  O    6.247032   5.828961   7.111097   5.547997   6.707272
    21  H    8.396144   7.342708   9.117656   8.061957   9.021377
    22  H    7.098046   6.627191   7.919637   6.393058   7.611644
    23  N    6.020860   4.815590   6.783188   5.897179   6.572080
    24  H    8.156376   7.206721   9.024986   7.776633   8.605983
    25  Cu   4.217676   2.965301   5.052110   4.275729   4.650706
    26  Cl   5.418595   3.962772   6.110407   5.862035   5.642878
    27  H    6.698058   5.462748   7.517667   6.620623   7.133807
    28  H    6.367461   5.076751   7.010698   6.320083   7.007401
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.438799   0.000000
     8  H    2.094864   2.079458   0.000000
     9  H    3.011415   1.011441   2.845803   0.000000
    10  H    3.211784   1.009188   2.179288   1.618405   0.000000
    11  O    1.312795   3.657690   2.706939   4.182722   4.349304
    12  H    1.917611   3.887472   2.536596   4.384172   4.455434
    13  O    1.211178   2.684338   3.018815   3.215841   3.518920
    14  H    4.429209   4.887709   6.103148   4.977181   5.687139
    15  O    3.843939   2.878355   4.754856   2.555688   3.587401
    16  H    6.774887   6.700909   8.259651   6.585571   7.379237
    17  C    4.737904   4.649153   6.124361   4.696438   5.332696
    18  C    4.553374   4.015315   5.766502   3.756979   4.740852
    19  C    6.246976   6.058796   7.596882   6.059549   6.659301
    20  O    5.541082   5.000440   6.790941   4.536712   5.736760
    21  H    6.566946   6.611321   7.961629   6.751318   7.184468
    22  H    6.191867   5.840837   7.572084   5.445177   6.581589
    23  N    4.260101   4.024349   5.344842   4.347366   4.536003
    24  H    6.769038   6.195255   7.882575   6.150779   6.669787
    25  Cu   2.887287   2.024282   3.484347   2.510290   2.535835
    26  Cl   4.103709   3.196362   3.829272   4.006947   2.980621
    27  H    5.087854   4.492256   5.909347   4.800568   4.825793
    28  H    4.293590   4.518733   5.495636   4.988923   5.027970
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958986   0.000000
    13  O    2.175144   2.999703   0.000000
    14  H    5.218665   6.115884   3.277432   0.000000
    15  O    5.039485   5.649047   3.180535   2.882787   0.000000
    16  H    7.648130   8.517779   5.654561   2.469294   4.058589
    17  C    5.720039   6.565885   3.613365   1.089603   2.386701
    18  C    5.636484   6.360740   3.665457   2.080603   1.218777
    19  C    7.195649   8.062004   5.100082   2.144313   3.616662
    20  O    6.537729   7.228170   4.738322   2.830719   2.169851
    21  H    7.424452   8.329486   5.370595   2.479737   4.445279
    22  H    7.122747   7.873144   5.287275   2.797835   2.994654
    23  N    5.321231   6.130513   3.162010   2.077899   2.625943
    24  H    7.827699   8.647347   5.676018   3.056576   3.751277
    25  Cu   4.154054   4.765702   2.216773   3.309043   2.070357
    26  Cl   5.163913   5.619279   3.713421   5.072277   4.229150
    27  H    6.199174   6.966417   4.060134   2.893337   3.106750
    28  H    5.187629   6.044880   3.151380   2.240846   3.495182
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.174609   0.000000
    18  C    2.865541   1.518260   0.000000
    19  C    1.085905   1.521849   2.560591   0.000000
    20  O    2.779873   2.447552   1.302245   2.940122   0.000000
    21  H    1.741002   2.135976   3.475388   1.084279   3.972939
    22  H    2.055614   2.493478   1.904338   2.521625   0.959615
    23  N    3.439159   1.470712   2.401912   2.497057   3.615614
    24  H    1.768358   2.167698   2.833889   1.085992   3.152818
    25  Cu   5.049758   2.917137   2.803932   4.259982   4.057202
    26  Cl   6.613479   4.607385   4.873556   5.625476   6.139668
    27  H    3.601038   2.053732   2.888165   2.545559   3.999367
    28  H    3.815794   2.051278   3.238013   2.898490   4.408685
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.526751   0.000000
    23  N    2.712238   3.856508   0.000000
    24  H    1.764455   2.826854   2.802145   0.000000
    25  Cu   4.688426   4.696077   2.024545   4.426513   0.000000
    26  Cl   5.747129   6.686971   3.224013   5.596413   2.279385
    27  H    2.710620   4.189349   1.011743   2.473375   2.517218
    28  H    2.743901   4.544632   1.010040   3.380509   2.563479
                   26         27         28
    26  Cl   0.000000
    27  H    3.178381   0.000000
    28  H    3.336810   1.614144   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.386520    1.699373   -0.907029
      2          6           0        2.690338    0.464763   -0.339100
      3          1           0        4.245542    1.995308   -0.314353
      4          1           0        2.700562    2.538678   -0.967168
      5          1           0        3.749191    1.469033   -1.902856
      6          6           0        2.121368    0.700414    1.050120
      7          7           0        1.617079   -0.019135   -1.224893
      8          1           0        3.415738   -0.335513   -0.230473
      9          1           0        1.330524    0.717872   -1.855544
     10          1           0        1.969456   -0.768116   -1.802230
     11          8           0        2.929921    1.140316    1.986153
     12          1           0        3.838213    1.254330    1.700391
     13          8           0        0.963876    0.480022    1.330462
     14          1           0       -2.269226    0.959323    1.573134
     15          8           0       -1.084477    0.959460   -1.054951
     16          1           0       -4.640146    1.097402    0.897055
     17          6           0       -2.593531    0.388248    0.703688
     18          6           0       -2.134055    1.209167   -0.487986
     19          6           0       -4.096779    0.164299    0.781892
     20          8           0       -2.838177    2.226975   -0.893103
     21          1           0       -4.318048   -0.435033    1.657964
     22          1           0       -3.665944    2.338449   -0.420624
     23          7           0       -1.823765   -0.864762    0.683220
     24          1           0       -4.465709   -0.353699   -0.098419
     25         29           0       -0.053304   -0.658431   -0.276820
     26         17           0        0.536320   -2.859845   -0.235419
     27          1           0       -2.343228   -1.587515    0.202171
     28          1           0       -1.684066   -1.203160    1.624576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6730759      0.3638984      0.2971062
 Leave Link  202 at Sun Aug  1 00:50:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6250855515 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2182
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.97D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.19%
 GePol: Cavity surface area                          =    295.175 Ang**2
 GePol: Cavity volume                                =    304.782 Ang**3
 Leave Link  301 at Sun Aug  1 00:50:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.22D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 00:50:30 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 00:50:30 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999167    0.038340    0.013982    0.000833 Ang=   4.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998235   -0.052202   -0.028294    0.001142 Ang=  -6.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.47D-01
 Max alpha theta= 10.409 degrees.
 Max  beta theta= 12.614 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Sun Aug  1 00:50:31 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14283372.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2174.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.31D-15 for    846      8.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2174.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.61D-14 for   1899   1412.
 E= -2747.58502072514    
 DIIS: error= 1.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58502072514     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 1.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-02 BMatP= 9.50D-02
 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.415 Goal=   None    Shift=    0.000
 Gap=   221.504 Goal=   None    Shift=    0.000
 GapD=  102.415 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.79D-02 MaxDP=3.45D+00              OVMax= 2.08D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.70D-03    CP:  1.09D+00
 E= -2747.58686077560     Delta-E=       -0.001840050462 Rises=F Damp=T
 DIIS: error= 5.24D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58686077560     IErMin= 2 ErrMin= 5.24D-03
 ErrMax= 5.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-02 BMatP= 9.50D-02
 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.24D-02
 Coeff-Com: -0.962D+00 0.196D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.912D+00 0.191D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.90D-03 MaxDP=1.76D+00 DE=-1.84D-03 OVMax= 5.92D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-03    CP:  1.18D+00  1.96D+00
 E= -2747.58863921664     Delta-E=       -0.001778441040 Rises=F Damp=F
 DIIS: error= 9.53D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58863921664     IErMin= 3 ErrMin= 9.53D-04
 ErrMax= 9.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 2.40D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.53D-03
 Coeff-Com: -0.574D+00 0.114D+01 0.433D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.568D+00 0.113D+01 0.438D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=1.73D-01 DE=-1.78D-03 OVMax= 3.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  1.19D+00  2.08D+00  4.49D-01
 E= -2747.58895496684     Delta-E=       -0.000315750204 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58895496684     IErMin= 4 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 2.63D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.225D+00 0.445D+00 0.196D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.224D+00 0.444D+00 0.196D+00 0.584D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.65D-02 DE=-3.16D-04 OVMax= 6.96D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  1.19D+00  2.07D+00  5.24D-01  9.11D-01
 E= -2747.58896046318     Delta-E=       -0.000005496338 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58896046318     IErMin= 5 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 4.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-01-0.902D-01-0.250D-01 0.234D+00 0.836D+00
 Coeff:      0.450D-01-0.902D-01-0.250D-01 0.234D+00 0.836D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=1.46D-02 DE=-5.50D-06 OVMax= 5.20D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.19D+00  2.08D+00  5.06D-01  1.02D+00  1.02D+00
 E= -2747.58896195702     Delta-E=       -0.000001493838 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58896195702     IErMin= 6 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 5.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-01-0.570D-01-0.188D-01 0.601D-01 0.339D+00 0.648D+00
 Coeff:      0.286D-01-0.570D-01-0.188D-01 0.601D-01 0.339D+00 0.648D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.13D-03 DE=-1.49D-06 OVMax= 3.13D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.59D-06    CP:  1.19D+00  2.08D+00  5.09D-01  1.04D+00  1.09D+00
                    CP:  1.11D+00
 E= -2747.58896234598     Delta-E=       -0.000000388958 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58896234598     IErMin= 7 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 6.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-02 0.223D-02-0.288D-03-0.262D-01-0.675D-01 0.164D+00
 Coeff-Com:  0.929D+00
 Coeff:     -0.108D-02 0.223D-02-0.288D-03-0.262D-01-0.675D-01 0.164D+00
 Coeff:      0.929D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.43D-03 DE=-3.89D-07 OVMax= 4.39D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.08D-06    CP:  1.19D+00  2.08D+00  5.07D-01  1.06D+00  1.14D+00
                    CP:  1.39D+00  2.01D+00
 E= -2747.58896275226     Delta-E=       -0.000000406287 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58896275226     IErMin= 8 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-01 0.389D-01 0.118D-01-0.451D-01-0.250D+00-0.360D+00
 Coeff-Com:  0.291D+00 0.133D+01
 Coeff:     -0.195D-01 0.389D-01 0.118D-01-0.451D-01-0.250D+00-0.360D+00
 Coeff:      0.291D+00 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=3.44D-03 DE=-4.06D-07 OVMax= 7.80D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.78D-06    CP:  1.19D+00  2.08D+00  5.03D-01  1.08D+00  1.24D+00
                    CP:  1.86D+00  3.00D+00  2.61D+00
 E= -2747.58896334222     Delta-E=       -0.000000589956 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58896334222     IErMin= 9 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02 0.234D-02 0.200D-02 0.323D-01 0.592D-01-0.297D+00
 Coeff-Com: -0.127D+01 0.358D+00 0.211D+01
 Coeff:     -0.122D-02 0.234D-02 0.200D-02 0.323D-01 0.592D-01-0.297D+00
 Coeff:     -0.127D+01 0.358D+00 0.211D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.45D-05 MaxDP=7.50D-03 DE=-5.90D-07 OVMax= 1.65D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.19D+00  2.08D+00  4.92D-01  1.12D+00  1.42D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58896410963     Delta-E=       -0.000000767407 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58896410963     IErMin=10 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.820D-02-0.164D-01-0.346D-02 0.225D-01 0.133D+00 0.616D-01
 Coeff-Com: -0.445D+00-0.491D+00 0.548D+00 0.118D+01
 Coeff:      0.820D-02-0.164D-01-0.346D-02 0.225D-01 0.133D+00 0.616D-01
 Coeff:     -0.445D+00-0.491D+00 0.548D+00 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=2.95D-03 DE=-7.67D-07 OVMax= 8.57D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.11D-06    CP:  1.19D+00  2.09D+00  4.89D-01  1.14D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.58896426006     Delta-E=       -0.000000150431 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58896426006     IErMin=11 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 3.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-02-0.720D-02-0.147D-02 0.129D-02 0.451D-01 0.691D-01
 Coeff-Com:  0.597D-01-0.231D+00-0.173D+00 0.407D+00 0.827D+00
 Coeff:      0.361D-02-0.720D-02-0.147D-02 0.129D-02 0.451D-01 0.691D-01
 Coeff:      0.597D-01-0.231D+00-0.173D+00 0.407D+00 0.827D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.65D-06 MaxDP=7.04D-04 DE=-1.50D-07 OVMax= 1.49D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.10D-07    CP:  1.19D+00  2.09D+00  4.89D-01  1.15D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.26D+00
 E= -2747.58896427145     Delta-E=       -0.000000011394 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58896427145     IErMin=12 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 8.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-02 0.433D-02 0.122D-02-0.758D-02-0.341D-01-0.208D-01
 Coeff-Com:  0.130D+00 0.139D+00-0.171D+00-0.329D+00 0.717D-01 0.122D+01
 Coeff:     -0.217D-02 0.433D-02 0.122D-02-0.758D-02-0.341D-01-0.208D-01
 Coeff:      0.130D+00 0.139D+00-0.171D+00-0.329D+00 0.717D-01 0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=3.12D-04 DE=-1.14D-08 OVMax= 6.09D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  1.19D+00  2.09D+00  4.89D-01  1.15D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.40D+00  1.61D+00
 E= -2747.58896427598     Delta-E=       -0.000000004527 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58896427598     IErMin=13 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02 0.248D-02 0.633D-03-0.211D-02-0.168D-01-0.192D-01
 Coeff-Com:  0.201D-01 0.771D-01-0.564D-02-0.158D+00-0.138D+00 0.281D+00
 Coeff-Com:  0.961D+00
 Coeff:     -0.124D-02 0.248D-02 0.633D-03-0.211D-02-0.168D-01-0.192D-01
 Coeff:      0.201D-01 0.771D-01-0.564D-02-0.158D+00-0.138D+00 0.281D+00
 Coeff:      0.961D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.39D-04 DE=-4.53D-09 OVMax= 2.64D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.19D+00  2.09D+00  4.90D-01  1.15D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.46D+00  1.80D+00  1.75D+00
 E= -2747.58896427781     Delta-E=       -0.000000001831 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58896427781     IErMin=14 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-10 BMatP= 9.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.213D-02-0.671D-03 0.424D-02 0.165D-01 0.922D-02
 Coeff-Com: -0.738D-01-0.690D-01 0.103D+00 0.165D+00-0.617D-01-0.695D+00
 Coeff-Com:  0.190D+00 0.141D+01
 Coeff:      0.107D-02-0.213D-02-0.671D-03 0.424D-02 0.165D-01 0.922D-02
 Coeff:     -0.738D-01-0.690D-01 0.103D+00 0.165D+00-0.617D-01-0.695D+00
 Coeff:      0.190D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=2.52D-04 DE=-1.83D-09 OVMax= 3.39D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.19D+00  2.09D+00  4.90D-01  1.15D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.54D+00  2.08D+00  2.67D+00  2.33D+00
 E= -2747.58896428004     Delta-E=       -0.000000002232 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58896428004     IErMin=15 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 6.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-02-0.345D-02-0.101D-02 0.443D-02 0.242D-01 0.260D-01
 Coeff-Com: -0.574D-01-0.114D+00 0.556D-01 0.250D+00 0.111D+00-0.694D+00
 Coeff-Com: -0.846D+00 0.813D+00 0.143D+01
 Coeff:      0.173D-02-0.345D-02-0.101D-02 0.443D-02 0.242D-01 0.260D-01
 Coeff:     -0.574D-01-0.114D+00 0.556D-01 0.250D+00 0.111D+00-0.694D+00
 Coeff:     -0.846D+00 0.813D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=4.08D-04 DE=-2.23D-09 OVMax= 4.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.46D-07    CP:  1.19D+00  2.09D+00  4.90D-01  1.16D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.66D+00  2.45D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2747.58896428232     Delta-E=       -0.000000002276 Rises=F Damp=F
 DIIS: error= 6.11D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58896428232     IErMin=16 ErrMin= 6.11D-07
 ErrMax= 6.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 4.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.294D-04-0.176D-04-0.774D-03-0.100D-02 0.581D-02
 Coeff-Com:  0.208D-01-0.170D-02-0.411D-01 0.103D-02 0.776D-01 0.127D+00
 Coeff-Com: -0.441D+00-0.522D+00 0.575D+00 0.120D+01
 Coeff:      0.156D-04-0.294D-04-0.176D-04-0.774D-03-0.100D-02 0.581D-02
 Coeff:      0.208D-01-0.170D-02-0.411D-01 0.103D-02 0.776D-01 0.127D+00
 Coeff:     -0.441D+00-0.522D+00 0.575D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=2.27D-04 DE=-2.28D-09 OVMax= 3.51D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  1.19D+00  2.09D+00  4.90D-01  1.16D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.72D+00  2.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2747.58896428307     Delta-E=       -0.000000000751 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58896428307     IErMin=17 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-03 0.114D-02 0.320D-03-0.161D-02-0.831D-02-0.652D-02
 Coeff-Com:  0.238D-01 0.367D-01-0.291D-01-0.786D-01-0.223D-01 0.248D+00
 Coeff-Com:  0.183D+00-0.369D+00-0.341D+00 0.251D+00 0.111D+01
 Coeff:     -0.572D-03 0.114D-02 0.320D-03-0.161D-02-0.831D-02-0.652D-02
 Coeff:      0.238D-01 0.367D-01-0.291D-01-0.786D-01-0.223D-01 0.248D+00
 Coeff:      0.183D+00-0.369D+00-0.341D+00 0.251D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=4.72D-05 DE=-7.51D-10 OVMax= 1.25D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.19D+00  2.09D+00  4.90D-01  1.16D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.73D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  1.62D+00
 E= -2747.58896428313     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58896428313     IErMin=18 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.255D-04 0.148D-05 0.123D-03-0.950D-04-0.890D-03
 Coeff-Com: -0.316D-02 0.128D-02 0.564D-02-0.129D-02-0.130D-01-0.900D-02
 Coeff-Com:  0.734D-01 0.685D-01-0.103D+00-0.181D+00 0.287D-01 0.113D+01
 Coeff:     -0.129D-04 0.255D-04 0.148D-05 0.123D-03-0.950D-04-0.890D-03
 Coeff:     -0.316D-02 0.128D-02 0.564D-02-0.129D-02-0.130D-01-0.900D-02
 Coeff:      0.734D-01 0.685D-01-0.103D+00-0.181D+00 0.287D-01 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=3.50D-05 DE=-5.55D-11 OVMax= 2.71D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.19D+00  2.09D+00  4.90D-01  1.16D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.73D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.84D+00  1.54D+00
 E= -2747.58896428323     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58896428323     IErMin=19 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 4.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.203D-03-0.557D-04 0.324D-03 0.152D-02 0.916D-03
 Coeff-Com: -0.518D-02-0.643D-02 0.704D-02 0.137D-01 0.576D-03-0.485D-01
 Coeff-Com: -0.151D-01 0.861D-01 0.370D-01-0.903D-01-0.201D+00 0.301D+00
 Coeff-Com:  0.919D+00
 Coeff:      0.102D-03-0.203D-03-0.557D-04 0.324D-03 0.152D-02 0.916D-03
 Coeff:     -0.518D-02-0.643D-02 0.704D-02 0.137D-01 0.576D-03-0.485D-01
 Coeff:     -0.151D-01 0.861D-01 0.370D-01-0.903D-01-0.201D+00 0.301D+00
 Coeff:      0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.33D-08 MaxDP=5.59D-06 DE=-1.08D-10 OVMax= 9.80D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.01D-09    CP:  1.19D+00  2.09D+00  4.90D-01  1.16D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.73D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.88D+00  1.69D+00  1.08D+00
 E= -2747.58896428314     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58896428323     IErMin=20 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.555D-04-0.111D-04 0.249D-04 0.404D-03 0.444D-03
 Coeff-Com: -0.110D-03-0.202D-02-0.387D-04 0.346D-02 0.455D-02-0.913D-02
 Coeff-Com: -0.269D-01-0.872D-03 0.423D-01 0.358D-01-0.640D-01-0.279D+00
 Coeff-Com:  0.243D+00 0.105D+01
 Coeff:      0.278D-04-0.555D-04-0.111D-04 0.249D-04 0.404D-03 0.444D-03
 Coeff:     -0.110D-03-0.202D-02-0.387D-04 0.346D-02 0.455D-02-0.913D-02
 Coeff:     -0.269D-01-0.872D-03 0.423D-01 0.358D-01-0.640D-01-0.279D+00
 Coeff:      0.243D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=5.91D-06 DE= 9.82D-11 OVMax= 7.78D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58896428291     Delta-E=        0.000000000229 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58896428323     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 5.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-07-0.648D-06-0.235D-04-0.455D-04 0.666D-04 0.529D-03
 Coeff-Com:  0.258D-03-0.971D-03-0.733D-03 0.975D-03 0.536D-02-0.237D-02
 Coeff-Com: -0.148D-01-0.239D-05 0.215D-01 0.373D-01-0.918D-01-0.260D+00
 Coeff-Com:  0.491D-01 0.126D+01
 Coeff:      0.647D-07-0.648D-06-0.235D-04-0.455D-04 0.666D-04 0.529D-03
 Coeff:      0.258D-03-0.971D-03-0.733D-03 0.975D-03 0.536D-02-0.237D-02
 Coeff:     -0.148D-01-0.239D-05 0.215D-01 0.373D-01-0.918D-01-0.260D+00
 Coeff:      0.491D-01 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=5.09D-06 DE= 2.29D-10 OVMax= 7.34D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00
 E= -2747.58896428287     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58896428323     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.181D-04-0.182D-06-0.598D-04-0.414D-03 0.160D-03
 Coeff-Com:  0.553D-03 0.174D-04-0.151D-02-0.491D-03 0.829D-02 0.620D-02
 Coeff-Com: -0.128D-01-0.179D-01 0.119D-01 0.119D+00-0.582D-01-0.393D+00
 Coeff-Com: -0.121D+00 0.146D+01
 Coeff:     -0.143D-05 0.181D-04-0.182D-06-0.598D-04-0.414D-03 0.160D-03
 Coeff:      0.553D-03 0.174D-04-0.151D-02-0.491D-03 0.829D-02 0.620D-02
 Coeff:     -0.128D-01-0.179D-01 0.119D-01 0.119D+00-0.582D-01-0.393D+00
 Coeff:     -0.121D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=2.79D-06 DE= 3.27D-11 OVMax= 6.98D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.78D-09    CP:  1.00D+00  1.32D+00
 E= -2747.58896428287     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 9.61D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58896428323     IErMin=20 ErrMin= 9.61D-09
 ErrMax= 9.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-14 BMatP= 1.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04 0.196D-04-0.410D-04-0.340D-03-0.583D-04 0.555D-03
 Coeff-Com:  0.319D-03-0.850D-03-0.242D-02 0.334D-02 0.814D-02-0.414D-02
 Coeff-Com: -0.137D-01-0.120D-01 0.779D-01 0.903D-01-0.151D+00-0.580D+00
 Coeff-Com:  0.449D+00 0.114D+01
 Coeff:      0.135D-04 0.196D-04-0.410D-04-0.340D-03-0.583D-04 0.555D-03
 Coeff:      0.319D-03-0.850D-03-0.242D-02 0.334D-02 0.814D-02-0.414D-02
 Coeff:     -0.137D-01-0.120D-01 0.779D-01 0.903D-01-0.151D+00-0.580D+00
 Coeff:      0.449D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.58D-09 MaxDP=7.16D-07 DE= 0.00D+00 OVMax= 5.78D-07

 Error on total polarization charges =  0.01468
 SCF Done:  E(UBHandHLYP) =  -2747.58896428     A.U. after   23 cycles
            NFock= 23  Conv=0.86D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739185184432D+03 PE=-9.646430555400D+03 EE= 2.590031321133D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Sun Aug  1 00:54:01 2021, MaxMem=  4294967296 cpu:      3318.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18740697D+03


 **** Warning!!: The largest beta MO coefficient is  0.18296843D+03

 Leave Link  801 at Sun Aug  1 00:54:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 00:54:01 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 00:54:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 00:58:26 2021, MaxMem=  4294967296 cpu:      4213.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 6.11D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 1.83D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-03 6.18D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-05 6.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-07 3.48D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-09 4.56D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 5.93D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 3.53D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-15 3.79D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 01:16:16 2021, MaxMem=  4294967296 cpu:     17025.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Sun Aug  1 01:16:25 2021, MaxMem=  4294967296 cpu:       155.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 01:16:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 01:20:00 2021, MaxMem=  4294967296 cpu:      3423.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.05431900D+00 3.15709495D+00-7.17109383D-02
 Polarizability= 1.74002511D+02-2.71213992D+00 1.54554958D+02
                -7.67578687D+00-1.63604080D+00 1.37984647D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000379660    0.000279698   -0.000521807
      2        6          -0.000236348    0.000199459    0.000231572
      3        1           0.000403412    0.000164694    0.000392156
      4        1          -0.000048768   -0.000353798    0.000079309
      5        1           0.000101237   -0.000137210    0.000044299
      6        6           0.000319826    0.000045196   -0.000022440
      7        7          -0.000259573    0.000067271   -0.000269639
      8        1          -0.000978226    0.000920247    0.000032573
      9        1           0.000238522   -0.000015495    0.000262537
     10        1          -0.000336363   -0.000324545   -0.000304345
     11        8           0.000261338   -0.000125247    0.000291148
     12        1           0.000325118   -0.000498678   -0.000680533
     13        8          -0.000277953   -0.000332667    0.000267398
     14        1          -0.000056906    0.000153277   -0.000365432
     15        8           0.000735101   -0.000043856    0.000310967
     16        1           0.000184146    0.000245604    0.000069407
     17        6          -0.000162922   -0.000103263    0.000098730
     18        6          -0.000172348    0.000277949   -0.000581807
     19        6           0.000141208    0.000126413   -0.000143640
     20        8           0.000341045   -0.000172809    0.000040164
     21        1          -0.000017439    0.000085878   -0.000112309
     22        1          -0.000138729   -0.000412064    0.000398938
     23        7          -0.000381916    0.000001575   -0.000000186
     24        1           0.000210868   -0.000008308    0.000148462
     25       29          -0.000458367   -0.000623932    0.000314248
     26       17           0.000515892    0.000320301    0.000122041
     27        1           0.000187204    0.000271832    0.000015676
     28        1          -0.000059400   -0.000007521   -0.000117487
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000978226 RMS     0.000313846
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002656298 RMS     0.000540389
 Search for a local minimum.
 Step number  17 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54039D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00077   0.00153   0.00191   0.00254   0.00331
     Eigenvalues ---    0.00484   0.00787   0.01178   0.01306   0.01379
     Eigenvalues ---    0.01712   0.02671   0.03549   0.03907   0.03956
     Eigenvalues ---    0.04204   0.04365   0.04509   0.04724   0.04810
     Eigenvalues ---    0.04830   0.04924   0.05159   0.05362   0.05604
     Eigenvalues ---    0.05766   0.06027   0.06368   0.06849   0.07233
     Eigenvalues ---    0.09214   0.10618   0.12776   0.13207   0.13282
     Eigenvalues ---    0.13692   0.14798   0.15377   0.15512   0.16039
     Eigenvalues ---    0.16869   0.17168   0.17636   0.18137   0.20016
     Eigenvalues ---    0.20377   0.21106   0.23762   0.24590   0.25998
     Eigenvalues ---    0.27837   0.29709   0.30463   0.33150   0.33827
     Eigenvalues ---    0.34178   0.35588   0.35993   0.36204   0.36248
     Eigenvalues ---    0.36265   0.36434   0.36537   0.36926   0.37017
     Eigenvalues ---    0.46214   0.47231   0.47325   0.47873   0.48060
     Eigenvalues ---    0.50000   0.53057   0.55915   0.56040   0.85990
     Eigenvalues ---    0.87891   0.92987   2.87358
 Eigenvalue     1 is  -7.66D-04 should be greater than     0.000000 Eigenvector:
                          D30       D28       D32       D29       D27
   1                   -0.40437  -0.39696  -0.39162  -0.23166  -0.22425
                          D31       D17       D16       D23       D22
   1                   -0.21891   0.19070   0.19032   0.18679   0.18640
 RFO step:  Lambda=-8.44208826D-04 EMin=-7.66079058D-04
 I=     1 Eig=   -7.66D-04 Dot1= -3.51D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.51D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.31D-04.
 Quintic linear search produced a step of  0.13092.
 Iteration  1 RMS(Cart)=  0.11408223 RMS(Int)=  0.00619199
 Iteration  2 RMS(Cart)=  0.01205520 RMS(Int)=  0.00012375
 Iteration  3 RMS(Cart)=  0.00011966 RMS(Int)=  0.00006669
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00006669
 ITry= 1 IFail=0 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 7.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88545   0.00002  -0.00006  -0.00049  -0.00055   2.88491
    R2        2.04995  -0.00005  -0.00001   0.00010   0.00009   2.05004
    R3        2.05154   0.00019   0.00001  -0.00040  -0.00039   2.05115
    R4        2.04951  -0.00007   0.00005   0.00040   0.00045   2.04996
    R5        2.87163  -0.00006   0.00007  -0.00065  -0.00058   2.87105
    R6        2.78417   0.00040  -0.00008  -0.00357  -0.00365   2.78053
    R7        2.05142   0.00133  -0.00021   0.00001  -0.00019   2.05123
    R8        2.48082  -0.00051   0.00010   0.00223   0.00233   2.48316
    R9        2.28879  -0.00037  -0.00011  -0.00192  -0.00203   2.28677
   R10        1.91135   0.00002  -0.00002   0.00068   0.00066   1.91201
   R11        1.90709   0.00026  -0.00008   0.00020   0.00012   1.90721
   R12        3.82534   0.00075   0.00108   0.00057   0.00165   3.82699
   R13        1.81222   0.00000  -0.00009  -0.00001  -0.00010   1.81213
   R14        2.05905  -0.00038   0.00022  -0.00018   0.00004   2.05910
   R15        2.30315  -0.00012   0.00016   0.00209   0.00224   2.30540
   R16        3.91241   0.00026  -0.00118  -0.04042  -0.04160   3.87081
   R17        2.05206  -0.00002   0.00008  -0.00036  -0.00029   2.05178
   R18        2.86910   0.00038   0.00020  -0.00130  -0.00110   2.86800
   R19        2.87588   0.00064  -0.00021   0.00050   0.00028   2.87616
   R20        2.77924   0.00039  -0.00048  -0.00009  -0.00057   2.77867
   R21        2.46089   0.00053  -0.00013  -0.00225  -0.00238   2.45851
   R22        2.04899   0.00000   0.00001  -0.00011  -0.00010   2.04889
   R23        2.05223  -0.00009  -0.00003   0.00014   0.00012   2.05234
   R24        1.81341  -0.00004   0.00002   0.00011   0.00014   1.81355
   R25        1.91192   0.00022   0.00003  -0.00007  -0.00005   1.91187
   R26        1.90870  -0.00009  -0.00008  -0.00034  -0.00042   1.90828
   R27        4.30741   0.00000  -0.00335  -0.00355  -0.00690   4.30052
    A1        1.95888  -0.00058   0.00014   0.00262   0.00275   1.96163
    A2        1.93652   0.00041   0.00029  -0.00066  -0.00037   1.93615
    A3        1.89891   0.00029  -0.00033  -0.00079  -0.00112   1.89779
    A4        1.89622  -0.00015   0.00048   0.00038   0.00086   1.89708
    A5        1.87003   0.00026  -0.00046  -0.00071  -0.00117   1.86887
    A6        1.90141  -0.00023  -0.00015  -0.00094  -0.00108   1.90032
    A7        1.96639  -0.00077   0.00078   0.00691   0.00769   1.97409
    A8        1.95420  -0.00005   0.00001   0.00018   0.00019   1.95439
    A9        1.90564   0.00002  -0.00045  -0.00004  -0.00049   1.90515
   A10        1.90479   0.00039  -0.00003  -0.00198  -0.00203   1.90276
   A11        1.84735   0.00027  -0.00010  -0.00194  -0.00205   1.84530
   A12        1.88054   0.00019  -0.00025  -0.00371  -0.00397   1.87657
   A13        2.06370  -0.00105   0.00006  -0.00339  -0.00333   2.06038
   A14        2.14267   0.00085  -0.00007   0.00065   0.00058   2.14325
   A15        2.07664   0.00021   0.00000   0.00267   0.00266   2.07930
   A16        1.91977  -0.00040  -0.00054   0.00084   0.00029   1.92006
   A17        1.91065   0.00005  -0.00022  -0.00547  -0.00566   1.90498
   A18        2.00783   0.00034   0.00005  -0.00740  -0.00735   2.00047
   A19        1.85773   0.00005   0.00011   0.00204   0.00214   1.85987
   A20        1.86332   0.00005  -0.00003  -0.00094  -0.00099   1.86232
   A21        1.89829  -0.00011   0.00064   0.01185   0.01248   1.91077
   A22        1.99404  -0.00128   0.00010  -0.00237  -0.00227   1.99177
   A23        1.99785  -0.00266  -0.00009   0.00908   0.00899   2.00684
   A24        1.82641  -0.00010  -0.00026   0.00095   0.00069   1.82711
   A25        1.90723  -0.00003  -0.00004   0.00020   0.00016   1.90739
   A26        1.87743   0.00011  -0.00019   0.00083   0.00064   1.87808
   A27        2.00296   0.00064   0.00133  -0.00169  -0.00036   2.00260
   A28        1.86642  -0.00037  -0.00087  -0.00011  -0.00099   1.86544
   A29        1.97397  -0.00027  -0.00007   0.00003  -0.00004   1.97393
   A30        2.11177  -0.00157  -0.00071  -0.00058  -0.00128   2.11048
   A31        2.07265   0.00067  -0.00013  -0.00180  -0.00193   2.07072
   A32        2.09802   0.00090   0.00081   0.00238   0.00319   2.10121
   A33        1.95332   0.00036   0.00006   0.00116   0.00122   1.95454
   A34        1.86206  -0.00014  -0.00012   0.00053   0.00040   1.86247
   A35        1.90270  -0.00026   0.00068  -0.00115  -0.00047   1.90223
   A36        1.90121  -0.00010  -0.00021  -0.00039  -0.00060   1.90061
   A37        1.94346   0.00026  -0.00012  -0.00081  -0.00093   1.94253
   A38        1.89861  -0.00015  -0.00030   0.00073   0.00043   1.89904
   A39        1.98672   0.00037   0.00017   0.00122   0.00139   1.98810
   A40        1.92464  -0.00010  -0.00052  -0.00214  -0.00266   1.92198
   A41        1.92289   0.00016   0.00016   0.00189   0.00205   1.92494
   A42        1.84919  -0.00010   0.00035  -0.00047  -0.00012   1.84907
   A43        1.55897   0.00173  -0.00092  -0.01040  -0.01085   1.54812
   A44        1.67103  -0.00088  -0.00145  -0.01574  -0.01667   1.65436
   A45        2.66899  -0.00014   0.01970   0.10633   0.12597   2.79496
    D1        1.09517  -0.00022   0.00283  -0.01010  -0.00727   1.08790
    D2       -3.03304  -0.00032   0.00339  -0.00734  -0.00394  -3.03698
    D3       -0.95204  -0.00010   0.00278  -0.01187  -0.00909  -0.96113
    D4       -1.03000   0.00008   0.00192  -0.01197  -0.01005  -1.04006
    D5        1.12497  -0.00002   0.00247  -0.00920  -0.00672   1.11825
    D6       -3.07721   0.00020   0.00186  -0.01373  -0.01187  -3.08909
    D7       -3.12158  -0.00007   0.00213  -0.00990  -0.00778  -3.12936
    D8       -0.96660  -0.00017   0.00268  -0.00714  -0.00445  -0.97105
    D9        1.11439   0.00005   0.00207  -0.01167  -0.00960   1.10479
   D10       -0.95598   0.00056   0.00159   0.01618   0.01776  -0.93821
   D11        2.20599   0.00007   0.00200   0.02014   0.02214   2.22813
   D12       -3.13817   0.00087   0.00105   0.01248   0.01352  -3.12464
   D13        0.02380   0.00039   0.00146   0.01644   0.01790   0.04170
   D14        1.12544   0.00032   0.00141   0.01876   0.02017   1.14561
   D15       -1.99578  -0.00016   0.00182   0.02273   0.02455  -1.97123
   D16       -0.34608   0.00000  -0.00703  -0.11419  -0.12121  -0.46729
   D17        1.68934  -0.00013  -0.00733  -0.11442  -0.12176   1.56758
   D18       -2.45053   0.00000  -0.00662  -0.10843  -0.11504  -2.56556
   D19        1.84319  -0.00073  -0.00604  -0.10660  -0.11264   1.73056
   D20       -2.40457  -0.00087  -0.00634  -0.10683  -0.11318  -2.51775
   D21       -0.26125  -0.00073  -0.00563  -0.10083  -0.10646  -0.36771
   D22       -2.44180  -0.00012  -0.00631  -0.11184  -0.11814  -2.55994
   D23       -0.40638  -0.00025  -0.00661  -0.11207  -0.11869  -0.52507
   D24        1.73694  -0.00012  -0.00589  -0.10608  -0.11197   1.62497
   D25       -0.02601   0.00022   0.00030   0.00626   0.00656  -0.01946
   D26        3.09600   0.00069  -0.00010   0.00242   0.00232   3.09832
   D27        1.95210  -0.00047  -0.02230   0.13455   0.11221   2.06432
   D28       -1.65464  -0.00042  -0.00266   0.23818   0.23559  -1.41906
   D29       -0.18300  -0.00022  -0.02163   0.13899   0.11732  -0.06568
   D30        2.49343  -0.00017  -0.00198   0.24262   0.24069   2.73413
   D31       -2.18117  -0.00025  -0.02205   0.13134   0.10922  -2.07194
   D32        0.49527  -0.00021  -0.00240   0.23497   0.23259   0.72787
   D33        0.01860  -0.00148   0.00204   0.00266   0.00471   0.02331
   D34        3.11871  -0.00159   0.00144   0.00253   0.00398   3.12269
   D35       -2.83866  -0.00019  -0.00300  -0.04245  -0.04563  -2.88429
   D36        1.67574  -0.00161  -0.00473  -0.02707  -0.03163   1.64412
   D37        1.68202  -0.00024  -0.00744   0.01912   0.01168   1.69370
   D38       -1.41749  -0.00012  -0.00681   0.01935   0.01254  -1.40494
   D39       -2.51104   0.00002  -0.00691   0.01906   0.01215  -2.49889
   D40        0.67263   0.00014  -0.00628   0.01929   0.01301   0.68565
   D41       -0.30655  -0.00016  -0.00674   0.01780   0.01106  -0.29549
   D42        2.87713  -0.00004  -0.00611   0.01803   0.01192   2.88905
   D43        0.95016  -0.00001   0.00206   0.00501   0.00707   0.95722
   D44       -1.10455   0.00001   0.00231   0.00391   0.00623  -1.09832
   D45        3.08475   0.00010   0.00290   0.00376   0.00666   3.09142
   D46       -1.09446  -0.00028   0.00158   0.00472   0.00630  -1.08816
   D47        3.13402  -0.00025   0.00183   0.00363   0.00546   3.13948
   D48        1.04014  -0.00017   0.00242   0.00348   0.00590   1.04603
   D49        3.04089  -0.00008   0.00175   0.00622   0.00797   3.04887
   D50        0.98619  -0.00005   0.00200   0.00513   0.00713   0.99332
   D51       -1.10769   0.00003   0.00259   0.00498   0.00757  -1.10013
   D52        2.68334  -0.00008   0.00776  -0.03098  -0.02322   2.66012
   D53        0.64822   0.00000   0.00754  -0.03025  -0.02271   0.62551
   D54       -1.64608  -0.00031   0.00697  -0.02957  -0.02259  -1.66868
   D55        2.60198  -0.00023   0.00675  -0.02884  -0.02209   2.57989
   D56        0.57561   0.00005   0.00798  -0.03182  -0.02384   0.55176
   D57       -1.45952   0.00014   0.00776  -0.03110  -0.02334  -1.48285
   D58        3.10241   0.00055  -0.00027   0.00896   0.00869   3.11110
   D59       -0.08033   0.00038  -0.00090   0.00876   0.00786  -0.07247
         Item               Value     Threshold  Converged?
 Maximum Force            0.002656     0.000450     NO 
 RMS     Force            0.000540     0.000300     NO 
 Maximum Displacement     0.579848     0.001800     NO 
 RMS     Displacement     0.121131     0.001200     NO 
 Predicted change in Energy=-1.896241D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.350219   -1.567715   -0.250094
      2          6           0       -2.785621   -0.152218   -0.159592
      3          1           0       -4.166303   -1.732401    0.445428
      4          1           0       -2.577571   -2.306233   -0.061019
      5          1           0       -3.746293   -1.721701   -1.248183
      6          6           0       -2.186411    0.164896    1.200056
      7          7           0       -1.777657    0.106154   -1.199901
      8          1           0       -3.590761    0.562083   -0.300138
      9          1           0       -1.336750   -0.761078   -1.477806
     10          1           0       -2.235958    0.472024   -2.021294
     11          8           0       -2.934187   -0.023462    2.264023
     12          1           0       -3.819317   -0.337437    2.070319
     13          8           0       -1.066962    0.603612    1.336860
     14          1           0        2.331720    0.993287    1.369945
     15          8           0        1.045838   -0.160401   -0.943625
     16          1           0        4.627413    1.124969    0.459948
     17          6           0        2.461574    1.280435    0.326887
     18          6           0        2.151333    0.020615   -0.460486
     19          6           0        3.868238    1.826220    0.127138
     20          8           0        3.049686   -0.911140   -0.592230
     21          1           0        3.986083    2.721400    0.727401
     22          1           0        3.901166   -0.687281   -0.210302
     23          7           0        1.412083    2.257247    0.000533
     24          1           0        4.050206    2.076301   -0.913947
     25         29           0       -0.290646    1.361967   -0.640445
     26         17           0       -1.494886    3.257754   -1.007551
     27          1           0        1.726145    2.871293   -0.739661
     28          1           0        1.228189    2.852368    0.795357
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526628   0.000000
     3  H    1.084834   2.183875   0.000000
     4  H    1.085423   2.166284   1.763474   0.000000
     5  H    1.084790   2.138036   1.744948   1.765488   0.000000
     6  C    2.541520   1.519294   2.844147   2.801749   3.462132
     7  N    2.485341   1.471391   3.434096   2.785054   2.686803
     8  H    2.143922   1.085462   2.480277   3.051388   2.477630
     9  H    2.492387   2.051250   3.556496   2.436068   2.604116
    10  H    2.922202   2.039055   3.830201   3.417322   2.773309
    11  O    2.979695   2.431575   2.783141   3.277811   3.984862
    12  H    2.667949   2.464820   2.169469   3.156057   3.596384
    13  O    3.527938   2.400924   3.982150   3.564156   4.389573
    14  H    6.439541   5.462494   7.106927   6.085691   7.153181
    15  O    4.667636   3.910863   5.618457   4.302636   5.049250
    16  H    8.449693   7.547722   9.246308   7.997272   9.007785
    17  C    6.497831   5.460972   7.281483   6.197391   7.073280
    18  C    5.730107   4.949133   6.618630   5.285483   6.199849
    19  C    7.985437   6.947681   8.793118   7.659048   8.512364
    20  O    6.442587   5.900335   7.336328   5.821898   6.875509
    21  H    8.554141   7.409481   9.293936   8.305436   9.134206
    22  H    7.304747   6.708352   8.161269   6.679620   7.786582
    23  N    6.113319   4.842714   6.872671   6.061888   6.633262
    24  H    8.275617   7.229377   9.157791   7.991341   8.678821
    25  Cu   4.253986   2.957850   5.076904   4.361359   4.671172
    26  Cl   5.225051   3.743387   5.843738   5.746833   5.470074
    27  H    6.761208   5.462063   7.570956   6.766780   7.162525
    28  H    6.449180   5.103933   7.088237   6.467485   7.060003
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.435225   0.000000
     8  H    2.092972   2.074798   0.000000
     9  H    2.958090   1.011791   2.866744   0.000000
    10  H    3.236337   1.009251   2.192255   1.620029   0.000000
    11  O    1.314029   3.654193   2.710880   4.134872   4.370008
    12  H    1.917311   3.880656   2.545671   4.351069   4.461340
    13  O    1.210105   2.680991   3.008495   3.139667   3.558239
    14  H    4.596586   4.927281   6.168540   4.964389   5.712784
    15  O    3.892123   2.847605   4.736465   2.514535   3.511625
    16  H    6.920816   6.694625   8.272421   6.548535   7.327261
    17  C    4.859076   4.656297   6.126985   4.674608   5.313595
    18  C    4.646960   3.998877   5.769795   3.716545   4.678484
    19  C    6.369452   6.049446   7.577418   6.030079   6.611415
    20  O    5.637984   4.970654   6.808174   4.477453   5.647424
    21  H    6.697671   6.616246   7.945253   6.732247   7.164413
    22  H    6.306656   5.818752   7.595916   5.389599   6.502920
    23  N    4.331968   4.030222   5.290787   4.341872   4.536850
    24  H    6.856958   6.158510   7.813705   6.114569   6.581473
    25  Cu   2.900749   2.025157   3.412679   2.510543   2.546169
    26  Cl   3.862318   3.170102   3.487086   4.049341   3.055676
    27  H    5.137624   4.487143   5.813357   4.808358   4.805969
    28  H    4.364147   4.534078   5.446814   4.980279   5.059632
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958936   0.000000
    13  O    2.177012   2.999832   0.000000
    14  H    5.437180   6.332188   3.421108   0.000000
    15  O    5.113546   5.725813   3.201289   2.887404   0.000000
    16  H    7.858204   8.722338   5.785041   2.472982   4.055845
    17  C    5.879361   6.716150   3.732118   1.089627   2.386320
    18  C    5.769523   6.494755   3.731991   2.080651   1.219963
    19  C    7.366178   8.219237   5.226317   2.144582   3.613743
    20  O    6.689760   7.389284   4.791937   2.827092   2.168524
    21  H    7.601684   8.490241   5.512688   2.477126   4.443214
    22  H    7.299656   8.057883   5.361195   2.790099   2.994706
    23  N    5.405098   6.195478   3.265876   2.078128   2.621182
    24  H    7.955516   8.755648   5.781034   3.056514   3.745658
    25  Cu   4.164571   4.763165   2.255550   3.324816   2.048344
    26  Cl   4.851923   5.272728   3.567051   5.042143   4.259478
    27  H    6.254631   6.996005   4.154006   2.888609   3.113774
    28  H    5.268087   6.105547   3.258504   2.236988   3.483403
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.175484   0.000000
    18  C    2.863175   1.517680   0.000000
    19  C    1.085754   1.521999   2.559936   0.000000
    20  O    2.782452   2.448194   1.300985   2.946295   0.000000
    21  H    1.741099   2.135631   3.474424   1.084228   3.976633
    22  H    2.064200   2.496578   1.904107   2.536264   0.959687
    23  N    3.439689   1.470408   2.400323   2.496900   3.615492
    24  H    1.767990   2.167215   2.834995   1.086054   3.166914
    25  Cu   5.045229   2.918407   2.791930   4.254531   4.040688
    26  Cl   6.647170   4.619967   4.906451   5.665678   6.181044
    27  H    3.592501   2.051635   2.895701   2.536154   4.010024
    28  H    3.827680   2.052238   3.232362   2.910216   4.405366
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.536326   0.000000
    23  N    2.714636   3.861376   0.000000
    24  H    1.764734   2.855647   2.797983   0.000000
    25  Cu   4.691426   4.685694   2.027725   4.407729   0.000000
    26  Cl   5.773972   6.731737   3.235385   5.670330   2.275735
    27  H    2.698529   4.204091   1.011719   2.462447   2.520983
    28  H    2.761839   4.548107   1.009819   3.389363   2.567038
                   26         27         28
    26  Cl   0.000000
    27  H    3.255174   0.000000
    28  H    3.290889   1.613877   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.50D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.463287    1.715585   -0.811130
      2          6           0        2.672002    0.490406   -0.360134
      3          1           0        4.356860    1.872391   -0.216316
      4          1           0        2.851959    2.611209   -0.763367
      5          1           0        3.785223    1.564563   -1.835981
      6          6           0        2.156286    0.604905    1.064360
      7          7           0        1.541856    0.203761   -1.257683
      8          1           0        3.323923   -0.377443   -0.368173
      9          1           0        1.234559    1.054947   -1.710199
     10          1           0        1.850846   -0.416676   -1.991283
     11          8           0        3.021393    0.879560    2.014533
     12          1           0        3.925650    0.967555    1.707723
     13          8           0        0.995312    0.429699    1.357265
     14          1           0       -2.401191    0.713263    1.652796
     15          8           0       -1.155794    1.054641   -0.929751
     16          1           0       -4.759528    0.822574    0.916630
     17          6           0       -2.675771    0.230895    0.715131
     18          6           0       -2.225944    1.200366   -0.362428
     19          6           0       -4.168337   -0.066912    0.721263
     20          8           0       -2.956823    2.233145   -0.665325
     21          1           0       -4.383580   -0.766267    1.521340
     22          1           0       -3.794852    2.266857   -0.198881
     23          7           0       -1.847311   -0.975981    0.576559
     24          1           0       -4.487373   -0.503460   -0.220626
     25         29           0       -0.082154   -0.588113   -0.342921
     26         17           0        0.734340   -2.712100   -0.311521
     27          1           0       -2.331081   -1.668130    0.019359
     28          1           0       -1.696399   -1.402693    1.479264
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7180431      0.3509743      0.2936062
 Leave Link  202 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6742192602 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2174
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.07%
 GePol: Cavity surface area                          =    294.096 Ang**2
 GePol: Cavity volume                                =    304.812 Ang**3
 Leave Link  301 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 01:20:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999162   -0.039351   -0.002962   -0.010886 Ang=  -4.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05351197910    
 Leave Link  401 at Sun Aug  1 01:20:05 2021, MaxMem=  4294967296 cpu:        56.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14178828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2166.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1521    267.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2166.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.33D-09 for   1534   1511.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.22D-15 for    811.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.40D-15 for   1947    308.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    166.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.54D-16 for   2172   1518.
 E= -2747.55778067116    
 DIIS: error= 8.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55778067116     IErMin= 1 ErrMin= 8.70D-03
 ErrMax= 8.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 1.60D-01
 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.70D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.83D-03 MaxDP=4.84D-01              OVMax= 3.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.60D-03    CP:  1.02D+00
 E= -2747.58754009702     Delta-E=       -0.029759425854 Rises=F Damp=F
 DIIS: error= 7.57D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58754009702     IErMin= 2 ErrMin= 7.57D-04
 ErrMax= 7.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 1.60D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03
 Coeff-Com: -0.578D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.574D-01 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.58D-04 MaxDP=5.18D-02 DE=-2.98D-02 OVMax= 8.89D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.78D-04    CP:  1.02D+00  1.05D+00
 E= -2747.58870601535     Delta-E=       -0.001165918332 Rises=F Damp=F
 DIIS: error= 3.27D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58870601535     IErMin= 3 ErrMin= 3.27D-04
 ErrMax= 3.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 2.23D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03
 Coeff-Com: -0.219D-01 0.246D+00 0.775D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.219D-01 0.246D+00 0.776D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-03 MaxDP=1.79D-01 DE=-1.17D-03 OVMax= 3.48D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.89D-04    CP:  1.03D+00  1.10D+00  6.39D-01
 E= -2747.58880355808     Delta-E=       -0.000097542726 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58880355808     IErMin= 3 ErrMin= 3.27D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 5.01D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com:  0.893D-05-0.950D-01 0.473D+00 0.622D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.890D-05-0.946D-01 0.471D+00 0.624D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.80D-04 MaxDP=3.64D-02 DE=-9.75D-05 OVMax= 2.46D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  1.03D+00  1.09D+00  8.92D-01  6.81D-01
 E= -2747.58887998981     Delta-E=       -0.000076431733 Rises=F Damp=F
 DIIS: error= 2.57D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58887998981     IErMin= 5 ErrMin= 2.57D-04
 ErrMax= 2.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 3.54D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
 Coeff-Com:  0.124D-02-0.595D-01 0.178D+00 0.291D+00 0.589D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.124D-02-0.594D-01 0.178D+00 0.290D+00 0.591D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.52D-05 MaxDP=6.93D-03 DE=-7.64D-05 OVMax= 1.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  1.03D+00  1.09D+00  8.78D-01  7.49D-01  1.02D+00
 E= -2747.58890211706     Delta-E=       -0.000022127252 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58890211706     IErMin= 5 ErrMin= 2.57D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 3.44D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
 Coeff-Com:  0.148D-03 0.324D-01-0.182D+00-0.233D+00 0.932D-01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.147D-03 0.323D-01-0.181D+00-0.233D+00 0.929D-01 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.67D-02 DE=-2.21D-05 OVMax= 3.80D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  1.03D+00  1.10D+00  9.21D-01  7.07D-01  1.67D+00
                    CP:  2.26D+00
 E= -2747.58894314125     Delta-E=       -0.000041024188 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58894314125     IErMin= 7 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.75D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.877D-03 0.519D-01-0.171D+00-0.259D+00-0.429D+00 0.297D+00
 Coeff-Com:  0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.875D-03 0.518D-01-0.171D+00-0.259D+00-0.428D+00 0.297D+00
 Coeff:      0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.56D-04 MaxDP=4.96D-02 DE=-4.10D-05 OVMax= 5.81D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.94D-05    CP:  1.03D+00  1.12D+00  9.03D-01  7.65D-01  2.74D+00
                    CP:  3.00D+00  2.43D+00
 E= -2747.58899127770     Delta-E=       -0.000048136449 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58899127770     IErMin= 8 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 1.18D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.787D-03 0.607D-02 0.512D-01 0.426D-01-0.380D+00-0.102D+01
 Coeff-Com:  0.100D+01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.786D-03 0.607D-02 0.511D-01 0.426D-01-0.379D+00-0.101D+01
 Coeff:      0.100D+01 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.15D-04 MaxDP=5.56D-02 DE=-4.81D-05 OVMax= 7.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  1.03D+00  1.13D+00  9.08D-01  7.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58902979435     Delta-E=       -0.000038516652 Rises=F Damp=F
 DIIS: error= 6.69D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58902979435     IErMin= 9 ErrMin= 6.69D-05
 ErrMax= 6.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 7.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-03-0.300D-01 0.125D+00 0.179D+00 0.938D-01-0.612D+00
 Coeff-Com: -0.516D+00 0.547D+00 0.121D+01
 Coeff:      0.207D-03-0.300D-01 0.125D+00 0.179D+00 0.938D-01-0.612D+00
 Coeff:     -0.516D+00 0.547D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.71D-04 MaxDP=3.70D-02 DE=-3.85D-05 OVMax= 5.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.62D-05    CP:  1.04D+00  1.15D+00  9.12D-01  7.97D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.58904140010     Delta-E=       -0.000011605746 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58904140010     IErMin=10 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 2.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.102D-01 0.310D-01 0.489D-01 0.746D-01-0.488D-01
 Coeff-Com: -0.294D+00 0.717D-03 0.374D+00 0.824D+00
 Coeff:      0.174D-03-0.102D-01 0.310D-01 0.489D-01 0.746D-01-0.488D-01
 Coeff:     -0.294D+00 0.717D-03 0.374D+00 0.824D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=1.06D-02 DE=-1.16D-05 OVMax= 9.57D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.14D-06    CP:  1.04D+00  1.15D+00  9.09D-01  8.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.18D+00
 E= -2747.58904188959     Delta-E=       -0.000000489491 Rises=F Damp=F
 DIIS: error= 9.13D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58904188959     IErMin=11 ErrMin= 9.13D-06
 ErrMax= 9.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-08 BMatP= 2.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-05 0.402D-02-0.184D-01-0.287D-01 0.414D-02 0.966D-01
 Coeff-Com:  0.602D-01-0.119D+00-0.174D+00 0.204D+00 0.972D+00
 Coeff:     -0.845D-05 0.402D-02-0.184D-01-0.287D-01 0.414D-02 0.966D-01
 Coeff:      0.602D-01-0.119D+00-0.174D+00 0.204D+00 0.972D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=3.07D-03 DE=-4.89D-07 OVMax= 3.43D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  1.04D+00  1.15D+00  9.10D-01  8.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.06D+00  1.25D+00
                    CP:  1.49D+00
 E= -2747.58904200336     Delta-E=       -0.000000113771 Rises=F Damp=F
 DIIS: error= 7.20D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58904200336     IErMin=12 ErrMin= 7.20D-06
 ErrMax= 7.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 8.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-04 0.231D-02-0.754D-02-0.142D-01-0.398D-02 0.127D-01
 Coeff-Com:  0.668D-01-0.288D-01-0.920D-01-0.734D-01 0.280D+00 0.858D+00
 Coeff:     -0.276D-04 0.231D-02-0.754D-02-0.142D-01-0.398D-02 0.127D-01
 Coeff:      0.668D-01-0.288D-01-0.920D-01-0.734D-01 0.280D+00 0.858D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=1.21D-03 DE=-1.14D-07 OVMax= 1.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.04D+00  1.15D+00  9.12D-01  8.08D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  1.27D+00
                    CP:  1.53D+00  1.55D+00
 E= -2747.58904205217     Delta-E=       -0.000000048813 Rises=F Damp=F
 DIIS: error= 6.23D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58904205217     IErMin=13 ErrMin= 6.23D-06
 ErrMax= 6.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-05-0.165D-02 0.715D-02 0.112D-01 0.378D-03-0.343D-01
 Coeff-Com: -0.277D-01 0.416D-01 0.680D-01-0.569D-01-0.380D+00-0.105D+00
 Coeff-Com:  0.148D+01
 Coeff:      0.775D-05-0.165D-02 0.715D-02 0.112D-01 0.378D-03-0.343D-01
 Coeff:     -0.277D-01 0.416D-01 0.680D-01-0.569D-01-0.380D+00-0.105D+00
 Coeff:      0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.40D-06 MaxDP=4.92D-04 DE=-4.88D-08 OVMax= 2.34D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.04D+00  1.15D+00  9.13D-01  8.09D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.29D+00
                    CP:  1.59D+00  2.00D+00  2.10D+00
 E= -2747.58904211256     Delta-E=       -0.000000060388 Rises=F Damp=F
 DIIS: error= 4.68D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58904211256     IErMin=14 ErrMin= 4.68D-06
 ErrMax= 4.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04-0.175D-02 0.537D-02 0.114D-01-0.261D-03-0.187D-02
 Coeff-Com: -0.562D-01 0.248D-01 0.721D-01 0.442D-01-0.326D+00-0.821D+00
 Coeff-Com:  0.281D+00 0.177D+01
 Coeff:      0.216D-04-0.175D-02 0.537D-02 0.114D-01-0.261D-03-0.187D-02
 Coeff:     -0.562D-01 0.248D-01 0.721D-01 0.442D-01-0.326D+00-0.821D+00
 Coeff:      0.281D+00 0.177D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=1.22D-03 DE=-6.04D-08 OVMax= 4.02D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.04D+00  1.15D+00  9.12D-01  8.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.31D+00
                    CP:  1.67D+00  2.60D+00  3.00D+00  2.70D+00
 E= -2747.58904218084     Delta-E=       -0.000000068283 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58904218084     IErMin=15 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05 0.137D-03-0.156D-02-0.810D-03-0.156D-02 0.206D-01
 Coeff-Com: -0.122D-01-0.106D-01-0.362D-02 0.457D-01 0.325D-01-0.351D+00
 Coeff-Com: -0.692D+00 0.923D+00 0.105D+01
 Coeff:      0.535D-05 0.137D-03-0.156D-02-0.810D-03-0.156D-02 0.206D-01
 Coeff:     -0.122D-01-0.106D-01-0.362D-02 0.457D-01 0.325D-01-0.351D+00
 Coeff:     -0.692D+00 0.923D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=2.72D-04 DE=-6.83D-08 OVMax= 2.87D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.04D+00  1.15D+00  9.12D-01  8.15D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.32D+00
                    CP:  1.66D+00  2.88D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58904220296     Delta-E=       -0.000000022118 Rises=F Damp=F
 DIIS: error= 8.72D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58904220296     IErMin=16 ErrMin= 8.72D-07
 ErrMax= 8.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-05 0.713D-03-0.288D-02-0.438D-02-0.117D-02 0.137D-01
 Coeff-Com:  0.118D-01-0.148D-01-0.278D-01 0.112D-01 0.139D+00 0.109D+00
 Coeff-Com: -0.465D+00-0.125D+00 0.515D+00 0.840D+00
 Coeff:     -0.516D-05 0.713D-03-0.288D-02-0.438D-02-0.117D-02 0.137D-01
 Coeff:      0.118D-01-0.148D-01-0.278D-01 0.112D-01 0.139D+00 0.109D+00
 Coeff:     -0.465D+00-0.125D+00 0.515D+00 0.840D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=1.77D-04 DE=-2.21D-08 OVMax= 1.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.33D-07    CP:  1.04D+00  1.15D+00  9.11D-01  8.16D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.32D+00
                    CP:  1.62D+00  2.83D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.38D+00
 E= -2747.58904220554     Delta-E=       -0.000000002584 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58904220554     IErMin=17 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05 0.111D-03-0.417D-03-0.550D-03-0.494D-03 0.993D-03
 Coeff-Com:  0.271D-02-0.131D-02-0.524D-02-0.667D-03 0.333D-01 0.800D-01
 Coeff-Com: -0.692D-02-0.171D+00-0.649D-01 0.179D+00 0.956D+00
 Coeff:     -0.113D-05 0.111D-03-0.417D-03-0.550D-03-0.494D-03 0.993D-03
 Coeff:      0.271D-02-0.131D-02-0.524D-02-0.667D-03 0.333D-01 0.800D-01
 Coeff:     -0.692D-02-0.171D+00-0.649D-01 0.179D+00 0.956D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=2.73D-04 DE=-2.58D-09 OVMax= 1.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.04D+00  1.15D+00  9.11D-01  8.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.31D+00
                    CP:  1.60D+00  2.70D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.42D+00  1.72D+00
 E= -2747.58904220572     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58904220572     IErMin=18 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 2.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-06-0.838D-04 0.321D-03 0.620D-03-0.267D-03-0.128D-02
 Coeff-Com: -0.167D-02 0.229D-02 0.308D-02-0.232D-02-0.160D-01-0.371D-02
 Coeff-Com:  0.671D-01-0.160D-02-0.883D-01-0.122D+00 0.120D+00 0.104D+01
 Coeff:      0.513D-06-0.838D-04 0.321D-03 0.620D-03-0.267D-03-0.128D-02
 Coeff:     -0.167D-02 0.229D-02 0.308D-02-0.232D-02-0.160D-01-0.371D-02
 Coeff:      0.671D-01-0.160D-02-0.883D-01-0.122D+00 0.120D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=7.02D-05 DE=-1.80D-10 OVMax= 5.67D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.04D+00  1.15D+00  9.11D-01  8.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.31D+00
                    CP:  1.59D+00  2.65D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.40D+00  2.09D+00  1.48D+00
 E= -2747.58904220587     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58904220587     IErMin=19 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 4.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-07-0.891D-05 0.303D-04 0.767D-04-0.119D-03 0.104D-03
 Coeff-Com: -0.326D-03 0.354D-03 0.433D-03-0.107D-02-0.657D-02-0.107D-01
 Coeff-Com:  0.671D-02 0.278D-01 0.265D-02-0.518D-01-0.157D+00 0.239D+00
 Coeff-Com:  0.950D+00
 Coeff:      0.555D-07-0.891D-05 0.303D-04 0.767D-04-0.119D-03 0.104D-03
 Coeff:     -0.326D-03 0.354D-03 0.433D-03-0.107D-02-0.657D-02-0.107D-01
 Coeff:      0.671D-02 0.278D-01 0.265D-02-0.518D-01-0.157D+00 0.239D+00
 Coeff:      0.950D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.46D-05 DE=-1.46D-10 OVMax= 3.27D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  1.04D+00  1.15D+00  9.11D-01  8.17D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.31D+00
                    CP:  1.59D+00  2.63D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.38D+00  2.22D+00  1.67D+00  1.55D+00
 E= -2747.58904220582     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58904220587     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-06 0.215D-04-0.809D-04-0.171D-03 0.121D-03 0.259D-03
 Coeff-Com:  0.476D-03-0.620D-03-0.807D-03 0.730D-03 0.488D-02 0.420D-03
 Coeff-Com: -0.211D-01 0.121D-02 0.286D-01 0.397D-01-0.375D-01-0.337D+00
 Coeff-Com: -0.170D-01 0.134D+01
 Coeff:     -0.108D-06 0.215D-04-0.809D-04-0.171D-03 0.121D-03 0.259D-03
 Coeff:      0.476D-03-0.620D-03-0.807D-03 0.730D-03 0.488D-02 0.420D-03
 Coeff:     -0.211D-01 0.121D-02 0.286D-01 0.397D-01-0.375D-01-0.337D+00
 Coeff:     -0.170D-01 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=2.19D-05 DE= 5.18D-11 OVMax= 3.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58904220547     Delta-E=        0.000000000351 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58904220587     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 8.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05-0.811D-05-0.502D-04 0.186D-03-0.199D-03 0.166D-03
 Coeff-Com: -0.276D-03-0.185D-03 0.121D-02 0.551D-02 0.669D-02-0.640D-02
 Coeff-Com: -0.199D-01-0.500D-03 0.427D-01 0.113D+00-0.219D+00-0.730D+00
 Coeff-Com:  0.112D+00 0.169D+01
 Coeff:      0.234D-05-0.811D-05-0.502D-04 0.186D-03-0.199D-03 0.166D-03
 Coeff:     -0.276D-03-0.185D-03 0.121D-02 0.551D-02 0.669D-02-0.640D-02
 Coeff:     -0.199D-01-0.500D-03 0.427D-01 0.113D+00-0.219D+00-0.730D+00
 Coeff:      0.112D+00 0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.22D-07 MaxDP=9.04D-05 DE= 3.51D-10 OVMax= 5.87D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00
 E= -2747.58904220558     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 7.66D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58904220587     IErMin=20 ErrMin= 7.66D-08
 ErrMax= 7.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 5.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-06 0.293D-04-0.936D-04-0.375D-04-0.537D-04 0.242D-03
 Coeff-Com:  0.805D-04-0.340D-03-0.124D-02 0.239D-02 0.132D-01-0.694D-02
 Coeff-Com: -0.218D-01-0.191D-01 0.548D-01 0.212D+00-0.149D+00-0.105D+01
 Coeff-Com:  0.385D+00 0.158D+01
 Coeff:      0.626D-06 0.293D-04-0.936D-04-0.375D-04-0.537D-04 0.242D-03
 Coeff:      0.805D-04-0.340D-03-0.124D-02 0.239D-02 0.132D-01-0.694D-02
 Coeff:     -0.218D-01-0.191D-01 0.548D-01 0.212D+00-0.149D+00-0.105D+01
 Coeff:      0.385D+00 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=6.08D-05 DE=-1.17D-10 OVMax= 6.40D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  1.81D+00
 E= -2747.58904220570     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58904220587     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 2.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04-0.713D-04 0.948D-04-0.510D-04 0.979D-04 0.359D-04
 Coeff-Com: -0.510D-03-0.219D-02-0.272D-02 0.292D-02 0.770D-02-0.334D-03
 Coeff-Com: -0.175D-01-0.426D-01 0.925D-01 0.281D+00-0.549D-01-0.658D+00
 Coeff-Com:  0.333D-01 0.136D+01
 Coeff:      0.141D-04-0.713D-04 0.948D-04-0.510D-04 0.979D-04 0.359D-04
 Coeff:     -0.510D-03-0.219D-02-0.272D-02 0.292D-02 0.770D-02-0.334D-03
 Coeff:     -0.175D-01-0.426D-01 0.925D-01 0.281D+00-0.549D-01-0.658D+00
 Coeff:      0.333D-01 0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.87D-08 MaxDP=1.68D-05 DE=-1.18D-10 OVMax= 2.96D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.87D+00  1.99D+00
 E= -2747.58904220560     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 9.52D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58904220587     IErMin=20 ErrMin= 9.52D-09
 ErrMax= 9.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 5.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04-0.665D-05-0.296D-04-0.137D-04 0.865D-04 0.727D-04
 Coeff-Com: -0.313D-03-0.145D-02-0.112D-02 0.268D-02 0.282D-02 0.377D-03
 Coeff-Com: -0.902D-02-0.158D-01 0.426D-01 0.142D+00-0.900D-01-0.259D+00
 Coeff-Com: -0.660D-02 0.119D+01
 Coeff:      0.185D-04-0.665D-05-0.296D-04-0.137D-04 0.865D-04 0.727D-04
 Coeff:     -0.313D-03-0.145D-02-0.112D-02 0.268D-02 0.282D-02 0.377D-03
 Coeff:     -0.902D-02-0.158D-01 0.426D-01 0.142D+00-0.900D-01-0.259D+00
 Coeff:     -0.660D-02 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.25D-08 MaxDP=6.03D-06 DE= 1.02D-10 OVMax= 8.16D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.94D+00  2.11D+00  8.96D-01
 E= -2747.58904220557     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 3.21D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58904220587     IErMin=20 ErrMin= 3.21D-09
 ErrMax= 3.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04 0.420D-04-0.675D-05-0.207D-04 0.967D-04 0.507D-03
 Coeff-Com:  0.485D-03-0.100D-02-0.128D-02 0.778D-03 0.410D-02 0.599D-02
 Coeff-Com: -0.298D-01-0.588D-01 0.522D-01 0.148D+00-0.659D-01-0.368D+00
 Coeff-Com:  0.214D+00 0.110D+01
 Coeff:     -0.392D-04 0.420D-04-0.675D-05-0.207D-04 0.967D-04 0.507D-03
 Coeff:      0.485D-03-0.100D-02-0.128D-02 0.778D-03 0.410D-02 0.599D-02
 Coeff:     -0.298D-01-0.588D-01 0.522D-01 0.148D+00-0.659D-01-0.368D+00
 Coeff:      0.214D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.11D-08 MaxDP=5.90D-06 DE= 3.27D-11 OVMax= 3.31D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.41D-09    CP:  1.00D+00  2.00D+00  2.08D+00  9.18D-01  6.31D-01
 E= -2747.58904220559     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.63D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58904220587     IErMin=20 ErrMin= 1.63D-09
 ErrMax= 1.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 6.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.176D-04-0.494D-04 0.592D-04 0.508D-03 0.849D-03
 Coeff-Com: -0.629D-03-0.176D-02 0.170D-04 0.307D-02 0.665D-02-0.168D-01
 Coeff-Com: -0.530D-01-0.376D-02 0.119D+00 0.337D-01-0.204D+00-0.233D+00
 Coeff-Com:  0.483D+00 0.865D+00
 Coeff:      0.153D-04-0.176D-04-0.494D-04 0.592D-04 0.508D-03 0.849D-03
 Coeff:     -0.629D-03-0.176D-02 0.170D-04 0.307D-02 0.665D-02-0.168D-01
 Coeff:     -0.530D-01-0.376D-02 0.119D+00 0.337D-01-0.204D+00-0.233D+00
 Coeff:      0.483D+00 0.865D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=2.80D-06 DE=-2.27D-11 OVMax= 1.09D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.22D-09    CP:  1.00D+00  2.03D+00  2.06D+00  9.49D-01  3.51D-01
                    CP:  1.46D+00
 E= -2747.58904220551     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 6.54D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58904220587     IErMin=20 ErrMin= 6.54D-10
 ErrMax= 6.54D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-15 BMatP= 2.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.00D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.40D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.76D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.77D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.808D-04 0.241D-04-0.169D-03-0.866D-04 0.127D-03 0.114D-02
 Coeff-Com:  0.131D-02-0.349D-02-0.656D-02 0.470D-02 0.853D-02 0.568D-02
 Coeff-Com: -0.302D-01-0.100D+00 0.102D+00 0.102D+01
 Coeff:      0.808D-04 0.241D-04-0.169D-03-0.866D-04 0.127D-03 0.114D-02
 Coeff:      0.131D-02-0.349D-02-0.656D-02 0.470D-02 0.853D-02 0.568D-02
 Coeff:     -0.302D-01-0.100D+00 0.102D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.83D-09 MaxDP=5.02D-07 DE= 8.37D-11 OVMax= 2.33D-08

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2747.58904221     A.U. after   27 cycles
            NFock= 27  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739188510271D+03 PE=-9.646657485812D+03 EE= 2.590205714075D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 01:24:05 2021, MaxMem=  4294967296 cpu:      3811.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15279912D+03


 **** Warning!!: The largest beta MO coefficient is  0.15502495D+03

 Leave Link  801 at Sun Aug  1 01:24:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 01:24:06 2021, MaxMem=  4294967296 cpu:        13.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 01:24:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 01:28:30 2021, MaxMem=  4294967296 cpu:      4187.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.55D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-03 5.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-05 5.85D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-07 4.88D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-09 4.07D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-11 4.39D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-13 3.20D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-15 3.84D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.99D-16 3.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 01:46:14 2021, MaxMem=  4294967296 cpu:     16984.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Sun Aug  1 01:46:23 2021, MaxMem=  4294967296 cpu:       138.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 01:46:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 01:49:54 2021, MaxMem=  4294967296 cpu:      3370.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.57923440D+00 2.84879734D+00-2.23133170D-01
 Polarizability= 1.76781813D+02-3.42086277D+00 1.52765003D+02
                -7.75132604D+00-2.61134887D+00 1.37301985D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000243080    0.000408794   -0.000647821
      2        6          -0.000473112    0.000399653   -0.000268212
      3        1           0.000360406    0.000135828    0.000409302
      4        1           0.000050628   -0.000454943    0.000233210
      5        1           0.000201305   -0.000236154    0.000080790
      6        6           0.000514198   -0.000123244   -0.000079405
      7        7          -0.000167929   -0.000155661    0.000148039
      8        1          -0.000610097    0.001099701   -0.000153682
      9        1          -0.000008994    0.000094776    0.000138916
     10        1           0.000012812   -0.000512873   -0.000483430
     11        8           0.000040727   -0.000215000    0.000539165
     12        1          -0.000067434   -0.000344139   -0.000217510
     13        8          -0.000113385   -0.000435654    0.000047714
     14        1          -0.000001327    0.000077649   -0.000646797
     15        8           0.001243742    0.000154061    0.000145121
     16        1           0.000210020   -0.000021668    0.000120555
     17        6           0.000118602   -0.000164714    0.000293480
     18        6          -0.000378021    0.000129462   -0.000384311
     19        6           0.000021240   -0.000013514   -0.000261156
     20        8           0.000440021   -0.000074126    0.000077237
     21        1           0.000026344    0.000079938   -0.000161276
     22        1          -0.000289474   -0.000057460    0.000317906
     23        7          -0.000508679    0.000025761   -0.000181963
     24        1           0.000219960   -0.000142184    0.000130206
     25       29          -0.001024573   -0.001079275    0.001015382
     26       17           0.000661591    0.000885724   -0.000183156
     27        1          -0.000074052    0.000373868   -0.000109878
     28        1          -0.000161438    0.000165393    0.000081575
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001243742 RMS     0.000394762
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 01:49:54 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002689972 RMS     0.000504695
 Search for a local minimum.
 Step number  18 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50469D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
     Eigenvalues ---   -0.00231   0.00081   0.00217   0.00293   0.00298
     Eigenvalues ---    0.00399   0.00807   0.01176   0.01319   0.01392
     Eigenvalues ---    0.01495   0.02689   0.02974   0.03670   0.03901
     Eigenvalues ---    0.04066   0.04492   0.04512   0.04755   0.04813
     Eigenvalues ---    0.04817   0.04922   0.05056   0.05174   0.05634
     Eigenvalues ---    0.05765   0.06020   0.06370   0.06601   0.07248
     Eigenvalues ---    0.09190   0.10788   0.12647   0.13196   0.13301
     Eigenvalues ---    0.13403   0.14582   0.15143   0.15817   0.16029
     Eigenvalues ---    0.16799   0.16941   0.17440   0.18157   0.20187
     Eigenvalues ---    0.20309   0.20899   0.23825   0.24692   0.25837
     Eigenvalues ---    0.28077   0.29214   0.30260   0.33061   0.33494
     Eigenvalues ---    0.34671   0.35712   0.35963   0.36141   0.36204
     Eigenvalues ---    0.36303   0.36373   0.36544   0.36868   0.36968
     Eigenvalues ---    0.46477   0.47178   0.47314   0.48013   0.48253
     Eigenvalues ---    0.49213   0.53284   0.55979   0.56008   0.79841
     Eigenvalues ---    0.87060   0.91485   2.80958
 Eigenvalue     1 is  -2.31D-03 should be greater than     0.000000 Eigenvector:
                          D35       D39       D37       D56       D40
   1                    0.31095  -0.29508  -0.27304   0.26764  -0.26172
                          D57       D41       D38       D52       D53
   1                    0.25927  -0.24125  -0.23967   0.23298   0.22462
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.42475888D-03 EMin=-2.30713805D-03
 I=     1 Eig=   -2.31D-03 Dot1= -2.79D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.79D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  9.49D-05.
 Quintic linear search produced a step of  0.01437.
 Iteration  1 RMS(Cart)=  0.21664903 RMS(Int)=  0.01309957
 Iteration  2 RMS(Cart)=  0.03158203 RMS(Int)=  0.00057776
 Iteration  3 RMS(Cart)=  0.00047061 RMS(Int)=  0.00054339
 Iteration  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00054339
 ITry= 1 IFail=0 DXMaxC= 9.74D-01 DCOld= 1.00D+10 DXMaxT= 7.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88491   0.00000  -0.00001   0.00026   0.00025   2.88516
    R2        2.05004  -0.00003   0.00000  -0.00047  -0.00047   2.04957
    R3        2.05115   0.00039  -0.00001  -0.00027  -0.00027   2.05088
    R4        2.04996  -0.00011   0.00001  -0.00030  -0.00029   2.04966
    R5        2.87105   0.00019  -0.00001  -0.00013  -0.00014   2.87091
    R6        2.78053   0.00016  -0.00005  -0.00134  -0.00140   2.77913
    R7        2.05123   0.00119   0.00000  -0.00013  -0.00013   2.05110
    R8        2.48316   0.00036   0.00003   0.00231   0.00234   2.48550
    R9        2.28677  -0.00026  -0.00003  -0.00103  -0.00106   2.28570
   R10        1.91201  -0.00013   0.00001  -0.00039  -0.00038   1.91163
   R11        1.90721   0.00020   0.00000   0.00054   0.00054   1.90775
   R12        3.82699   0.00065   0.00002   0.00581   0.00583   3.83282
   R13        1.81213   0.00022   0.00000   0.00046   0.00046   1.81259
   R14        2.05910  -0.00064   0.00000  -0.00146  -0.00146   2.05764
   R15        2.30540  -0.00059   0.00003  -0.00119  -0.00116   2.30424
   R16        3.87081   0.00024  -0.00060  -0.01292  -0.01351   3.85730
   R17        2.05178   0.00019   0.00000  -0.00249  -0.00249   2.04929
   R18        2.86800  -0.00009  -0.00002  -0.00576  -0.00577   2.86223
   R19        2.87616   0.00043   0.00000   0.00386   0.00387   2.88003
   R20        2.77867   0.00096  -0.00001   0.00090   0.00089   2.77956
   R21        2.45851   0.00015  -0.00003   0.00157   0.00154   2.46005
   R22        2.04889  -0.00002   0.00000  -0.00090  -0.00090   2.04799
   R23        2.05234  -0.00012   0.00000   0.00253   0.00253   2.05487
   R24        1.81355  -0.00015   0.00000   0.00026   0.00026   1.81380
   R25        1.91187   0.00028   0.00000  -0.00001  -0.00001   1.91186
   R26        1.90828   0.00019  -0.00001   0.00014   0.00013   1.90841
   R27        4.30052   0.00042  -0.00010   0.00398   0.00389   4.30440
    A1        1.96163  -0.00056   0.00004   0.00242   0.00246   1.96409
    A2        1.93615   0.00034  -0.00001  -0.00188  -0.00189   1.93426
    A3        1.89779   0.00038  -0.00002  -0.00060  -0.00062   1.89716
    A4        1.89708  -0.00016   0.00001   0.00056   0.00057   1.89765
    A5        1.86887   0.00025  -0.00002  -0.00011  -0.00013   1.86874
    A6        1.90032  -0.00025  -0.00002  -0.00040  -0.00041   1.89991
    A7        1.97409  -0.00102   0.00011   0.00131   0.00143   1.97551
    A8        1.95439   0.00006   0.00000  -0.00339  -0.00339   1.95100
    A9        1.90515   0.00026  -0.00001   0.00025   0.00024   1.90539
   A10        1.90276   0.00045  -0.00003   0.00241   0.00238   1.90514
   A11        1.84530   0.00041  -0.00003  -0.00297  -0.00301   1.84229
   A12        1.87657  -0.00009  -0.00006   0.00250   0.00244   1.87901
   A13        2.06038  -0.00027  -0.00005  -0.00232  -0.00237   2.05800
   A14        2.14325   0.00020   0.00001   0.00220   0.00221   2.14546
   A15        2.07930   0.00008   0.00004   0.00009   0.00012   2.07942
   A16        1.92006  -0.00036   0.00000  -0.00372  -0.00370   1.91637
   A17        1.90498   0.00014  -0.00008   0.00174   0.00165   1.90663
   A18        2.00047   0.00044  -0.00011   0.00918   0.00907   2.00954
   A19        1.85987  -0.00010   0.00003   0.00078   0.00080   1.86067
   A20        1.86232   0.00017  -0.00001  -0.00547  -0.00548   1.85685
   A21        1.91077  -0.00033   0.00018  -0.00320  -0.00304   1.90773
   A22        1.99177  -0.00034  -0.00003   0.00131   0.00128   1.99305
   A23        2.00684  -0.00269   0.00013   0.00893   0.00905   2.01589
   A24        1.82711   0.00008   0.00001   0.01589   0.01602   1.84313
   A25        1.90739   0.00002   0.00000   0.01838   0.01861   1.92600
   A26        1.87808  -0.00012   0.00001   0.00683   0.00676   1.88484
   A27        2.00260  -0.00019  -0.00001  -0.03598  -0.03601   1.96659
   A28        1.86544  -0.00017  -0.00001   0.01005   0.00944   1.87487
   A29        1.97393   0.00036   0.00000  -0.01111  -0.01133   1.96260
   A30        2.11048  -0.00119  -0.00002   0.01435   0.01428   2.12476
   A31        2.07072   0.00098  -0.00003  -0.00038  -0.00047   2.07025
   A32        2.10121   0.00021   0.00005  -0.01324  -0.01326   2.08795
   A33        1.95454   0.00009   0.00002   0.00741   0.00738   1.96192
   A34        1.86247  -0.00007   0.00001   0.00298   0.00290   1.86536
   A35        1.90223  -0.00018  -0.00001  -0.00564  -0.00566   1.89657
   A36        1.90061   0.00007  -0.00001   0.00784   0.00780   1.90841
   A37        1.94253   0.00022  -0.00001  -0.01532  -0.01532   1.92721
   A38        1.89904  -0.00013   0.00001   0.00355   0.00359   1.90263
   A39        1.98810  -0.00026   0.00002  -0.00439  -0.00437   1.98373
   A40        1.92198   0.00037  -0.00004  -0.00523  -0.00527   1.91672
   A41        1.92494   0.00017   0.00003   0.00253   0.00256   1.92750
   A42        1.84907  -0.00022   0.00000  -0.00279  -0.00279   1.84628
   A43        1.54812   0.00085  -0.00016  -0.02556  -0.02170   1.52642
   A44        1.65436  -0.00055  -0.00024  -0.01951  -0.01559   1.63876
   A45        2.79496  -0.00085   0.00181   0.11555   0.11629   2.91126
    D1        1.08790  -0.00013  -0.00010  -0.00941  -0.00951   1.07838
    D2       -3.03698  -0.00028  -0.00006  -0.00783  -0.00789  -3.04487
    D3       -0.96113  -0.00019  -0.00013  -0.00667  -0.00680  -0.96793
    D4       -1.04006   0.00022  -0.00014  -0.01048  -0.01063  -1.05068
    D5        1.11825   0.00008  -0.00010  -0.00891  -0.00900   1.10925
    D6       -3.08909   0.00017  -0.00017  -0.00774  -0.00791  -3.09699
    D7       -3.12936   0.00008  -0.00011  -0.00847  -0.00858  -3.13794
    D8       -0.97105  -0.00006  -0.00006  -0.00689  -0.00696  -0.97801
    D9        1.10479   0.00003  -0.00014  -0.00572  -0.00586   1.09893
   D10       -0.93821   0.00029   0.00026   0.00330   0.00356  -0.93465
   D11        2.22813  -0.00019   0.00032   0.00514   0.00546   2.23359
   D12       -3.12464   0.00061   0.00019   0.00493   0.00512  -3.11952
   D13        0.04170   0.00013   0.00026   0.00677   0.00702   0.04872
   D14        1.14561   0.00030   0.00029   0.00242   0.00271   1.14832
   D15       -1.97123  -0.00019   0.00035   0.00425   0.00461  -1.96662
   D16       -0.46729   0.00021  -0.00174   0.01939   0.01765  -0.44965
   D17        1.56758  -0.00003  -0.00175   0.01922   0.01746   1.58504
   D18       -2.56556  -0.00004  -0.00165   0.02293   0.02128  -2.54428
   D19        1.73056  -0.00073  -0.00162   0.02046   0.01884   1.74940
   D20       -2.51775  -0.00097  -0.00163   0.02029   0.01866  -2.49910
   D21       -0.36771  -0.00098  -0.00153   0.02400   0.02248  -0.34524
   D22       -2.55994  -0.00008  -0.00170   0.01949   0.01780  -2.54215
   D23       -0.52507  -0.00032  -0.00171   0.01932   0.01761  -0.50746
   D24        1.62497  -0.00033  -0.00161   0.02303   0.02143   1.64640
   D25       -0.01946   0.00002   0.00009  -0.00031  -0.00022  -0.01967
   D26        3.09832   0.00049   0.00003  -0.00205  -0.00201   3.09631
   D27        2.06432   0.00016   0.00161  -0.09898  -0.09786   1.96646
   D28       -1.41906  -0.00064   0.00338   0.01055   0.01443  -1.40463
   D29       -0.06568   0.00021   0.00169  -0.09615  -0.09494  -0.16062
   D30        2.73413  -0.00059   0.00346   0.01339   0.01734   2.75147
   D31       -2.07194   0.00040   0.00157  -0.09258  -0.09151  -2.16345
   D32        0.72787  -0.00040   0.00334   0.01696   0.02078   0.74865
   D33        0.02331  -0.00155   0.00007  -0.05623  -0.05624  -0.03293
   D34        3.12269  -0.00139   0.00006  -0.03687  -0.03674   3.08595
   D35       -2.88429  -0.00124  -0.00066  -0.18657  -0.18820  -3.07249
   D36        1.64412  -0.00156  -0.00045  -0.11335  -0.11283   1.53129
   D37        1.69370   0.00000   0.00017   0.16382   0.16408   1.85778
   D38       -1.40494  -0.00018   0.00018   0.14380   0.14407  -1.26087
   D39       -2.49889  -0.00003   0.00017   0.17705   0.17719  -2.32170
   D40        0.68565  -0.00021   0.00019   0.15703   0.15718   0.84283
   D41       -0.29549   0.00017   0.00016   0.14475   0.14486  -0.15063
   D42        2.88905  -0.00001   0.00017   0.12473   0.12485   3.01390
   D43        0.95722  -0.00012   0.00010  -0.00462  -0.00453   0.95269
   D44       -1.09832  -0.00012   0.00009  -0.01772  -0.01770  -1.11602
   D45        3.09142  -0.00013   0.00010  -0.01770  -0.01763   3.07378
   D46       -1.08816  -0.00011   0.00009  -0.01494  -0.01462  -1.10277
   D47        3.13948  -0.00012   0.00008  -0.02804  -0.02778   3.11170
   D48        1.04603  -0.00013   0.00008  -0.02803  -0.02772   1.01832
   D49        3.04887  -0.00002   0.00011   0.00955   0.00951   3.05838
   D50        0.99332  -0.00003   0.00010  -0.00355  -0.00366   0.98966
   D51       -1.10013  -0.00004   0.00011  -0.00353  -0.00359  -1.10372
   D52        2.66012   0.00004  -0.00033  -0.13979  -0.14015   2.51997
   D53        0.62551  -0.00001  -0.00033  -0.13477  -0.13513   0.49038
   D54       -1.66868   0.00000  -0.00032  -0.11383  -0.11404  -1.78272
   D55        2.57989  -0.00005  -0.00032  -0.10881  -0.10902   2.47087
   D56        0.55176  -0.00012  -0.00034  -0.16058  -0.16100   0.39077
   D57       -1.48285  -0.00018  -0.00034  -0.15556  -0.15598  -1.63883
   D58        3.11110   0.00024   0.00012   0.01917   0.01938   3.13049
   D59       -0.07247   0.00037   0.00011   0.03911   0.03914  -0.03333
         Item               Value     Threshold  Converged?
 Maximum Force            0.002690     0.000450     NO 
 RMS     Force            0.000505     0.000300     NO 
 Maximum Displacement     0.974171     0.001800     NO 
 RMS     Displacement     0.228546     0.001200     NO 
 Predicted change in Energy=-6.955442D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 01:49:57 2021, MaxMem=  4294967296 cpu:        42.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.331312   -1.574445   -0.392597
      2          6           0       -2.804610   -0.156284   -0.186681
      3          1           0       -4.179802   -1.799297    0.244453
      4          1           0       -2.551963   -2.306346   -0.206143
      5          1           0       -3.668155   -1.674719   -1.418714
      6          6           0       -2.298780    0.095089    1.223629
      7          7           0       -1.741517    0.175896   -1.147049
      8          1           0       -3.615174    0.550076   -0.335411
      9          1           0       -1.280832   -0.670566   -1.454596
     10          1           0       -2.153703    0.594676   -1.967957
     11          8           0       -3.108705   -0.171778    2.224995
     12          1           0       -3.971883   -0.493297    1.957460
     13          8           0       -1.203219    0.551142    1.457621
     14          1           0        2.620876    1.211475    1.445681
     15          8           0        0.992764   -0.190285   -0.597006
     16          1           0        4.705157    1.152729    0.075282
     17          6           0        2.552054    1.346744    0.367453
     18          6           0        2.124073    0.003064   -0.185218
     19          6           0        3.889336    1.814277   -0.194515
     20          8           0        2.971257   -0.985201   -0.202437
     21          1           0        4.128046    2.790170    0.211891
     22          1           0        3.841735   -0.752122    0.128022
     23          7           0        1.465169    2.300344    0.097623
     24          1           0        3.841786    1.883984   -1.278627
     25         29           0       -0.284812    1.393173   -0.432897
     26         17           0       -1.514350    3.289351   -0.717636
     27          1           0        1.706822    2.880553   -0.695173
     28          1           0        1.349871    2.933158    0.876164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526760   0.000000
     3  H    1.084586   2.185526   0.000000
     4  H    1.085279   2.164943   1.763519   0.000000
     5  H    1.084636   2.137583   1.744543   1.764984   0.000000
     6  C    2.542765   1.519219   2.843541   2.806286   3.462569
     7  N    2.482004   1.470652   3.432624   2.775546   2.685240
     8  H    2.144163   1.085394   2.484874   3.050619   2.475089
     9  H    2.479779   2.047924   3.544690   2.418715   2.590158
    10  H    2.928072   2.039746   3.838091   3.417386   2.783053
    11  O    2.978056   2.430822   2.778239   3.282800   3.981009
    12  H    2.664955   2.464436   2.164084   3.159826   3.589786
    13  O    3.531319   2.401798   3.982008   3.571059   4.393595
    14  H    6.824160   5.828487   7.533719   6.470073   7.489111
    15  O    4.544811   3.819629   5.482008   4.146754   4.960132
    16  H    8.499484   7.627499   9.364058   8.044265   8.963194
    17  C    6.612489   5.591065   7.431729   6.302782   7.142173
    18  C    5.682673   4.931259   6.570538   5.215278   6.155191
    19  C    7.978749   6.977971   8.852209   7.646568   8.413526
    20  O    6.332910   5.835066   7.211110   5.679031   6.785024
    21  H    8.663562   7.543353   9.491292   8.412595   9.130984
    22  H    7.238775   6.680416   8.090439   6.588372   7.722825
    23  N    6.185510   4.934254   6.978131   6.119740   6.667190
    24  H    8.012435   7.037728   8.957244   7.719398   8.311630
    25  Cu   4.253181   2.968303   5.081498   4.344863   4.672345
    26  Cl   5.202261   3.717403   5.824482   5.714026   5.456407
    27  H    6.732114   5.462047   7.578670   6.729065   7.082682
    28  H    6.621307   5.285263   7.305647   6.621789   7.188851
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.436635   0.000000
     8  H    2.090577   2.075900   0.000000
     9  H    2.965693   1.011590   2.862114   0.000000
    10  H    3.233706   1.009536   2.191596   1.620580   0.000000
    11  O    1.315268   3.655237   2.707999   4.138755   4.368103
    12  H    1.919369   3.880764   2.544233   4.349173   4.460758
    13  O    1.209542   2.686053   3.005411   3.159051   3.555264
    14  H    5.049618   5.179299   6.519054   5.213158   5.901692
    15  O    3.772321   2.812992   4.674362   2.476968   3.520784
    16  H    7.175824   6.633845   8.352232   6.441817   7.178455
    17  C    5.082349   4.700995   6.258067   4.698981   5.306967
    18  C    4.642731   3.987201   5.767213   3.695738   4.671995
    19  C    6.577197   5.941222   7.611553   5.873065   6.414892
    20  O    5.565427   4.944762   6.764306   4.443778   5.646086
    21  H    7.042100   6.567565   8.079296   6.633992   7.002307
    22  H    6.294763   5.801700   7.583930   5.362092   6.492478
    23  N    4.505369   4.042935   5.390811   4.333153   4.502462
    24  H    6.867895   5.840218   7.633821   5.726946   6.171173
    25  Cu   2.912932   2.028242   3.436806   2.508973   2.546912
    26  Cl   3.819314   3.151127   3.473211   4.034673   3.038643
    27  H    5.242658   4.405723   5.821014   4.702473   4.663568
    28  H    4.635517   4.610050   5.639031   5.033872   5.082573
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959180   0.000000
    13  O    2.177695   3.001032   0.000000
    14  H    5.945487   6.828809   3.880706   0.000000
    15  O    4.978561   5.591496   3.097345   2.964498   0.000000
    16  H    8.211701   9.030118   6.097678   2.495130   4.004688
    17  C    6.148216   6.962444   3.990429   1.088857   2.392494
    18  C    5.763824   6.480596   3.751024   2.089713   1.219350
    19  C    7.666226   8.470812   5.500834   2.159306   3.545476
    20  O    6.596971   7.287957   4.747883   2.768473   2.168412
    21  H    8.074422   8.912745   5.915021   2.507205   4.400844
    22  H    7.283043   8.029101   5.377536   2.661284   2.992986
    23  N    5.617599   6.389441   3.468370   2.082920   2.628480
    24  H    8.050518   8.785053   5.891994   3.060187   3.589447
    25  Cu   4.181846   4.781953   2.264188   3.464836   2.041193
    26  Cl   4.814609   5.244429   3.510888   5.108582   4.290459
    27  H    6.405732   7.118077   4.304534   2.864363   3.154293
    28  H    5.598113   6.421126   3.539824   2.214497   3.471837
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.181481   0.000000
    18  C    2.837532   1.514625   0.000000
    19  C    1.084435   1.524047   2.529176   0.000000
    20  O    2.766638   2.436899   1.301801   2.946185   0.000000
    21  H    1.741531   2.142762   3.455657   1.083751   3.970297
    22  H    2.092065   2.475044   1.902311   2.587024   0.959824
    23  N    3.437302   1.470877   2.406585   2.489617   3.626726
    24  H    1.764430   2.159077   2.771992   1.087391   3.185628
    25  Cu   5.021539   2.947969   2.792217   4.202102   4.038782
    26  Cl   6.623907   4.635384   4.931660   5.625773   6.217547
    27  H    3.545278   2.048454   2.951965   2.480116   4.097029
    28  H    3.881918   2.054444   3.211132   2.974413   4.375592
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.554833   0.000000
    23  N    2.709964   3.868661   0.000000
    24  H    1.767700   2.987928   2.777720   0.000000
    25  Cu   4.673400   4.684582   2.041285   4.240868   0.000000
    26  Cl   5.740195   6.762861   3.243504   5.565785   2.277791
    27  H    2.587134   4.293231   1.011714   2.427271   2.499538
    28  H    2.860063   4.511140   1.009887   3.457388   2.599496
                   26         27         28
    26  Cl   0.000000
    27  H    3.247086   0.000000
    28  H    3.297095   1.612229   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.28D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.427579    1.677458   -0.960893
      2          6           0        2.666730    0.453463   -0.456966
      3          1           0        4.355412    1.840456   -0.423411
      4          1           0        2.817013    2.571138   -0.881049
      5          1           0        3.686243    1.521535   -2.002630
      6          6           0        2.248177    0.566915    0.999045
      7          7           0        1.480690    0.171314   -1.279475
      8          1           0        3.315885   -0.415003   -0.506395
      9          1           0        1.160129    1.022651   -1.721946
     10          1           0        1.734633   -0.462447   -2.023130
     11          8           0        3.177889    0.843917    1.887208
     12          1           0        4.059032    0.933563    1.519000
     13          8           0        1.111685    0.387839    1.372286
     14          1           0       -2.754686    0.510205    1.682262
     15          8           0       -1.079354    1.167274   -0.673533
     16          1           0       -4.903404    0.733566    0.433745
     17          6           0       -2.806630    0.171291    0.648798
     18          6           0       -2.186521    1.280489   -0.175357
     19          6           0       -4.251357   -0.114670    0.256742
     20          8           0       -2.833663    2.397768   -0.341426
     21          1           0       -4.630706   -0.933702    0.856573
     22          1           0       -3.700031    2.406135    0.071609
     23          7           0       -1.943525   -1.012168    0.514807
     24          1           0       -4.312461   -0.387268   -0.794152
     25         29           0       -0.108673   -0.582339   -0.269673
     26         17           0        0.717717   -2.704759   -0.242325
     27          1           0       -2.357026   -1.666297   -0.136881
     28          1           0       -1.880185   -1.503873    1.394629
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7346959      0.3515960      0.2868361
 Leave Link  202 at Sun Aug  1 01:49:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.9184578318 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.34D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    294.946 Ang**2
 GePol: Cavity volume                                =    304.944 Ang**3
 Leave Link  301 at Sun Aug  1 01:49:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.67D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 01:49:58 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 01:49:58 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929   -0.009208   -0.003227    0.006817 Ang=  -1.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05371069763    
 Leave Link  401 at Sun Aug  1 01:50:00 2021, MaxMem=  4294967296 cpu:        37.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2171.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1413    622.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2171.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.93D-10 for   1734   1732.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    546.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.93D-15 for   1508    258.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    743.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.57D-16 for   2107   2000.
 E= -2747.49928297387    
 DIIS: error= 1.46D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49928297387     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 1.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 4.73D-01
 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.29D-02 MaxDP=1.47D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.70D-02    CP:  1.32D+00
 E= -2745.03163959167     Delta-E=        2.467643382207 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49928297387     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 7.96D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 4.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D+00 0.216D-01
 Coeff:      0.978D+00 0.216D-01
 Gap=    -0.075 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=1.39D-01 MaxDP=1.94D+01 DE= 2.47D+00 OVMax= 5.13D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.12D-03    CP:  1.03D+00 -7.93D-02
 E= -2747.58094783039     Delta-E=       -2.549308238720 Rises=F Damp=F
 DIIS: error= 4.30D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58094783039     IErMin= 3 ErrMin= 4.30D-03
 ErrMax= 4.30D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D-02 BMatP= 4.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-01 0.394D-01 0.985D+00
 Coeff:     -0.248D-01 0.394D-01 0.985D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.04D-03 MaxDP=4.47D-01 DE=-2.55D+00 OVMax= 1.78D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.91D-03    CP:  1.02D+00 -5.42D-02  9.31D-01
 E= -2747.58777959344     Delta-E=       -0.006831763053 Rises=F Damp=F
 DIIS: error= 5.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58777959344     IErMin= 4 ErrMin= 5.38D-04
 ErrMax= 5.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-03 BMatP= 4.77D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-01 0.669D-02 0.135D+00 0.872D+00
 Coeff:     -0.138D-01 0.669D-02 0.135D+00 0.872D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.17D-03 MaxDP=3.57D-01 DE=-6.83D-03 OVMax= 9.94D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.20D-04    CP:  9.99D-01 -4.47D-02  8.51D-01  1.25D+00
 E= -2747.58812482706     Delta-E=       -0.000345233617 Rises=F Damp=F
 DIIS: error= 5.07D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58812482706     IErMin= 5 ErrMin= 5.07D-04
 ErrMax= 5.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-03 BMatP= 2.07D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-02-0.178D-03-0.213D-02 0.472D+00 0.536D+00
 Coeff:     -0.503D-02-0.178D-03-0.213D-02 0.472D+00 0.536D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.33D-04 MaxDP=8.66D-02 DE=-3.45D-04 OVMax= 4.80D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.14D-04    CP:  1.00D+00 -4.67D-02  8.65D-01  1.23D+00  8.57D-01
 E= -2747.58843678707     Delta-E=       -0.000311960014 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58843678707     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.55D-05 BMatP= 1.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-02-0.844D-03 0.597D-02 0.631D-01 0.147D+00 0.787D+00
 Coeff:     -0.194D-02-0.844D-03 0.597D-02 0.631D-01 0.147D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.49D-04 MaxDP=9.27D-02 DE=-3.12D-04 OVMax= 1.47D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  1.01D+00 -4.89D-02  8.77D-01  1.18D+00  7.39D-01
                    CP:  1.31D+00
 E= -2747.58846740314     Delta-E=       -0.000030616065 Rises=F Damp=F
 DIIS: error= 7.23D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58846740314     IErMin= 7 ErrMin= 7.23D-05
 ErrMax= 7.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-05 BMatP= 9.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-03-0.213D-03 0.106D-01-0.681D-01-0.689D-01 0.175D+00
 Coeff-Com:  0.952D+00
 Coeff:     -0.316D-03-0.213D-03 0.106D-01-0.681D-01-0.689D-01 0.175D+00
 Coeff:      0.952D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=3.98D-02 DE=-3.06D-05 OVMax= 1.66D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.58D-05    CP:  1.01D+00 -5.02D-02  8.84D-01  1.15D+00  7.05D-01
                    CP:  1.51D+00  1.31D+00
 E= -2747.58848028009     Delta-E=       -0.000012876951 Rises=F Damp=F
 DIIS: error= 6.96D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58848028009     IErMin= 8 ErrMin= 6.96D-05
 ErrMax= 6.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-06 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03 0.822D-05-0.340D-03-0.177D-01-0.298D-01-0.786D-01
 Coeff-Com:  0.240D+00 0.886D+00
 Coeff:      0.175D-03 0.822D-05-0.340D-03-0.177D-01-0.298D-01-0.786D-01
 Coeff:      0.240D+00 0.886D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.03D-05 MaxDP=8.14D-03 DE=-1.29D-05 OVMax= 1.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.01D+00 -5.03D-02  8.84D-01  1.14D+00  7.07D-01
                    CP:  1.60D+00  1.51D+00  1.36D+00
 E= -2747.58848651939     Delta-E=       -0.000006239302 Rises=F Damp=F
 DIIS: error= 5.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58848651939     IErMin= 9 ErrMin= 5.96D-05
 ErrMax= 5.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-06 BMatP= 4.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03 0.582D-04-0.157D-02 0.957D-02 0.525D-02-0.633D-01
 Coeff-Com: -0.186D+00 0.230D+00 0.101D+01
 Coeff:      0.124D-03 0.582D-04-0.157D-02 0.957D-02 0.525D-02-0.633D-01
 Coeff:     -0.186D+00 0.230D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.46D-05 MaxDP=1.37D-02 DE=-6.24D-06 OVMax= 1.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.01D+00 -5.06D-02  8.85D-01  1.14D+00  6.99D-01
                    CP:  1.70D+00  1.72D+00  1.53D+00  1.96D+00
 E= -2747.58849201115     Delta-E=       -0.000005491757 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58849201115     IErMin=10 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-06 BMatP= 2.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03-0.159D-04 0.154D-02 0.769D-02 0.165D-01 0.680D-01
 Coeff-Com: -0.170D+00-0.750D+00-0.617D-01 0.189D+01
 Coeff:     -0.124D-03-0.159D-04 0.154D-02 0.769D-02 0.165D-01 0.680D-01
 Coeff:     -0.170D+00-0.750D+00-0.617D-01 0.189D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.33D-02 DE=-5.49D-06 OVMax= 3.29D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.01D+00 -5.11D-02  8.86D-01  1.13D+00  6.89D-01
                    CP:  1.88D+00  2.10D+00  1.66D+00  3.00D+00  3.00D+00
 E= -2747.58850029492     Delta-E=       -0.000008283780 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58850029492     IErMin=11 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-07 BMatP= 1.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.332D-04 0.232D-03-0.253D-02 0.611D-02 0.724D-01
 Coeff-Com:  0.104D+00-0.430D+00-0.769D+00 0.568D+00 0.145D+01
 Coeff:     -0.105D-03-0.332D-04 0.232D-03-0.253D-02 0.611D-02 0.724D-01
 Coeff:      0.104D+00-0.430D+00-0.769D+00 0.568D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=2.21D-02 DE=-8.28D-06 OVMax= 3.41D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  1.01D+00 -5.15D-02  8.86D-01  1.13D+00  6.95D-01
                    CP:  2.03D+00  2.47D+00  1.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58850521716     Delta-E=       -0.000004922238 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58850521716     IErMin=12 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-07 BMatP= 9.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.607D-05-0.162D-02-0.294D-02-0.106D-02 0.106D-01
 Coeff-Com:  0.141D+00 0.975D-01-0.376D+00-0.559D+00 0.733D+00 0.959D+00
 Coeff:      0.171D-04-0.607D-05-0.162D-02-0.294D-02-0.106D-02 0.106D-01
 Coeff:      0.141D+00 0.975D-01-0.376D+00-0.559D+00 0.733D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.28D-05 MaxDP=1.60D-02 DE=-4.92D-06 OVMax= 1.91D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.01D+00 -5.16D-02  8.85D-01  1.14D+00  7.00D-01
                    CP:  2.12D+00  2.70D+00  1.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00
 E= -2747.58850640371     Delta-E=       -0.000001186551 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58850640371     IErMin=13 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.02D-08 BMatP= 4.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-04 0.782D-05-0.988D-03-0.680D-03-0.185D-02-0.109D-01
 Coeff-Com:  0.378D-01 0.130D+00 0.293D-01-0.355D+00-0.722D-01 0.400D+00
 Coeff-Com:  0.845D+00
 Coeff:      0.453D-04 0.782D-05-0.988D-03-0.680D-03-0.185D-02-0.109D-01
 Coeff:      0.378D-01 0.130D+00 0.293D-01-0.355D+00-0.722D-01 0.400D+00
 Coeff:      0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.04D-05 MaxDP=7.30D-03 DE=-1.19D-06 OVMax= 6.42D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.30D-06    CP:  1.01D+00 -5.17D-02  8.84D-01  1.15D+00  7.04D-01
                    CP:  2.15D+00  2.80D+00  8.78D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.36D+00  1.48D+00
 E= -2747.58850655347     Delta-E=       -0.000000149754 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58850655347     IErMin=14 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-08 BMatP= 9.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04 0.270D-05 0.380D-04 0.227D-03-0.192D-03-0.144D-02
 Coeff-Com: -0.172D-01-0.114D-01 0.657D-01 0.648D-01-0.146D+00-0.117D+00
 Coeff-Com:  0.177D+00 0.986D+00
 Coeff:      0.132D-04 0.270D-05 0.380D-04 0.227D-03-0.192D-03-0.144D-02
 Coeff:     -0.172D-01-0.114D-01 0.657D-01 0.648D-01-0.146D+00-0.117D+00
 Coeff:      0.177D+00 0.986D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=2.01D-03 DE=-1.50D-07 OVMax= 1.81D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  1.01D+00 -5.17D-02  8.84D-01  1.15D+00  7.07D-01
                    CP:  2.16D+00  2.83D+00  7.92D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  1.68D+00  1.74D+00
 E= -2747.58850658432     Delta-E=       -0.000000030849 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58850658432     IErMin=15 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-05-0.152D-05 0.312D-03 0.198D-03 0.435D-03 0.304D-02
 Coeff-Com: -0.162D-01-0.451D-01 0.919D-02 0.132D+00-0.202D-01-0.161D+00
 Coeff-Com: -0.209D+00 0.279D+00 0.103D+01
 Coeff:     -0.804D-05-0.152D-05 0.312D-03 0.198D-03 0.435D-03 0.304D-02
 Coeff:     -0.162D-01-0.451D-01 0.919D-02 0.132D+00-0.202D-01-0.161D+00
 Coeff:     -0.209D+00 0.279D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.41D-06 MaxDP=1.20D-03 DE=-3.08D-08 OVMax= 9.00D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.09D-07    CP:  1.01D+00 -5.18D-02  8.84D-01  1.15D+00  7.09D-01
                    CP:  2.16D+00  2.85D+00  7.39D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.62D+00  1.79D+00  2.08D+00  1.61D+00
 E= -2747.58850660339     Delta-E=       -0.000000019075 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58850660339     IErMin=16 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-09 BMatP= 9.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-05-0.535D-06 0.111D-04-0.186D-03-0.115D-03-0.246D-03
 Coeff-Com:  0.794D-02 0.135D-01-0.240D-01-0.465D-01 0.567D-01 0.662D-01
 Coeff-Com: -0.349D-01-0.407D+00-0.114D+00 0.148D+01
 Coeff:     -0.655D-05-0.535D-06 0.111D-04-0.186D-03-0.115D-03-0.246D-03
 Coeff:      0.794D-02 0.135D-01-0.240D-01-0.465D-01 0.567D-01 0.662D-01
 Coeff:     -0.349D-01-0.407D+00-0.114D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.83D-06 MaxDP=1.28D-03 DE=-1.91D-08 OVMax= 9.83D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.38D-07    CP:  1.01D+00 -5.18D-02  8.84D-01  1.15D+00  7.09D-01
                    CP:  2.17D+00  2.87D+00  7.12D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  1.84D+00  2.12D+00  1.99D+00
                    CP:  2.28D+00
 E= -2747.58850662039     Delta-E=       -0.000000016996 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58850662039     IErMin=17 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-09 BMatP= 5.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-05-0.129D-06-0.320D-03-0.101D-03-0.323D-03-0.312D-02
 Coeff-Com:  0.162D-01 0.497D-01-0.122D-01-0.141D+00 0.319D-01 0.167D+00
 Coeff-Com:  0.186D+00-0.388D+00-0.102D+01 0.386D+00 0.172D+01
 Coeff:      0.472D-05-0.129D-06-0.320D-03-0.101D-03-0.323D-03-0.312D-02
 Coeff:      0.162D-01 0.497D-01-0.122D-01-0.141D+00 0.319D-01 0.167D+00
 Coeff:      0.186D+00-0.388D+00-0.102D+01 0.386D+00 0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.96D-06 MaxDP=1.31D-03 DE=-1.70D-08 OVMax= 1.68D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.01D+00 -5.18D-02  8.83D-01  1.15D+00  7.09D-01
                    CP:  2.18D+00  2.89D+00  6.87D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.73D+00  1.90D+00  2.06D+00  2.53D+00
                    CP:  3.00D+00  2.65D+00
 E= -2747.58850663864     Delta-E=       -0.000000018248 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58850663864     IErMin=18 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-09 BMatP= 3.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-05 0.746D-06-0.707D-04 0.106D-03-0.293D-04-0.673D-03
 Coeff-Com: -0.118D-02 0.446D-02 0.108D-01-0.644D-02-0.233D-01-0.292D-03
 Coeff-Com:  0.585D-01 0.136D+00-0.136D+00-0.730D+00 0.344D+00 0.135D+01
 Coeff:      0.448D-05 0.746D-06-0.707D-04 0.106D-03-0.293D-04-0.673D-03
 Coeff:     -0.118D-02 0.446D-02 0.108D-01-0.644D-02-0.233D-01-0.292D-03
 Coeff:      0.585D-01 0.136D+00-0.136D+00-0.730D+00 0.344D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.27D-06 MaxDP=7.06D-04 DE=-1.82D-08 OVMax= 1.19D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  1.01D+00 -5.18D-02  8.83D-01  1.15D+00  7.09D-01
                    CP:  2.19D+00  2.90D+00  6.78D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00  1.93D+00  1.95D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00
 E= -2747.58850664435     Delta-E=       -0.000000005716 Rises=F Damp=F
 DIIS: error= 3.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58850664435     IErMin=19 ErrMin= 3.18D-07
 ErrMax= 3.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05-0.609D-07 0.990D-04-0.159D-04 0.443D-04 0.952D-03
 Coeff-Com: -0.445D-02-0.145D-01 0.266D-02 0.396D-01-0.728D-02-0.457D-01
 Coeff-Com: -0.527D-01 0.107D+00 0.295D+00-0.844D-01-0.524D+00-0.366D-01
 Coeff-Com:  0.132D+01
 Coeff:     -0.100D-05-0.609D-07 0.990D-04-0.159D-04 0.443D-04 0.952D-03
 Coeff:     -0.445D-02-0.145D-01 0.266D-02 0.396D-01-0.728D-02-0.457D-01
 Coeff:     -0.527D-01 0.107D+00 0.295D+00-0.844D-01-0.524D+00-0.366D-01
 Coeff:      0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.79D-06 MaxDP=4.25D-04 DE=-5.72D-09 OVMax= 4.40D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.01D+00 -5.18D-02  8.83D-01  1.15D+00  7.09D-01
                    CP:  2.19D+00  2.91D+00  6.71D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00  1.94D+00  1.89D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.54D+00
 E= -2747.58850664530     Delta-E=       -0.000000000948 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58850664530     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.45D-11 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.889D-06-0.164D-06 0.195D-04-0.263D-04 0.148D-04 0.246D-03
 Coeff-Com:  0.809D-04-0.221D-02-0.231D-02 0.417D-02 0.477D-02-0.300D-02
 Coeff-Com: -0.152D-01-0.248D-01 0.424D-01 0.164D+00-0.110D+00-0.301D+00
 Coeff-Com:  0.103D+00 0.114D+01
 Coeff:     -0.889D-06-0.164D-06 0.195D-04-0.263D-04 0.148D-04 0.246D-03
 Coeff:      0.809D-04-0.221D-02-0.231D-02 0.417D-02 0.477D-02-0.300D-02
 Coeff:     -0.152D-01-0.248D-01 0.424D-01 0.164D+00-0.110D+00-0.301D+00
 Coeff:      0.103D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.83D-07 MaxDP=4.91D-05 DE=-9.48D-10 OVMax= 1.14D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58850664526     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 6.22D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58850664530     IErMin=20 ErrMin= 6.22D-08
 ErrMax= 6.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 5.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-07-0.228D-04 0.112D-05-0.401D-05-0.167D-03 0.125D-02
 Coeff-Com:  0.336D-02-0.142D-02-0.957D-02 0.320D-02 0.116D-01 0.104D-01
 Coeff-Com: -0.366D-01-0.715D-01 0.682D-01 0.120D+00-0.692D-01-0.351D+00
 Coeff-Com:  0.272D+00 0.105D+01
 Coeff:     -0.673D-07-0.228D-04 0.112D-05-0.401D-05-0.167D-03 0.125D-02
 Coeff:      0.336D-02-0.142D-02-0.957D-02 0.320D-02 0.116D-01 0.104D-01
 Coeff:     -0.366D-01-0.715D-01 0.682D-01 0.120D+00-0.692D-01-0.351D+00
 Coeff:      0.272D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=3.80D-05 DE= 3.64D-11 OVMax= 3.79D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  1.00D+00
 E= -2747.58850664523     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 4.86D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58850664530     IErMin=20 ErrMin= 4.86D-08
 ErrMax= 4.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-05 0.974D-05 0.220D-05-0.622D-04 0.236D-03 0.108D-02
 Coeff-Com:  0.695D-04-0.268D-02-0.196D-03 0.291D-02 0.490D-02-0.324D-02
 Coeff-Com: -0.240D-01-0.187D-01 0.510D-01 0.484D-01-0.111D+00-0.191D+00
 Coeff-Com:  0.268D+00 0.975D+00
 Coeff:     -0.998D-05 0.974D-05 0.220D-05-0.622D-04 0.236D-03 0.108D-02
 Coeff:      0.695D-04-0.268D-02-0.196D-03 0.291D-02 0.490D-02-0.324D-02
 Coeff:     -0.240D-01-0.187D-01 0.510D-01 0.484D-01-0.111D+00-0.191D+00
 Coeff:      0.268D+00 0.975D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.74D-05 DE= 3.64D-11 OVMax= 2.25D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.28D-08    CP:  1.00D+00  1.44D+00
 E= -2747.58850664528     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58850664530     IErMin=20 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-12 BMatP= 4.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05 0.740D-06 0.218D-05-0.970D-04-0.167D-03 0.193D-03
 Coeff-Com:  0.489D-03-0.418D-03-0.712D-03 0.994D-04 0.504D-02 0.442D-02
 Coeff-Com: -0.175D-01-0.774D-02 0.282D-01 0.440D-01-0.970D-01-0.192D+00
 Coeff-Com:  0.159D+00 0.107D+01
 Coeff:      0.151D-05 0.740D-06 0.218D-05-0.970D-04-0.167D-03 0.193D-03
 Coeff:      0.489D-03-0.418D-03-0.712D-03 0.994D-04 0.504D-02 0.442D-02
 Coeff:     -0.175D-01-0.774D-02 0.282D-01 0.440D-01-0.970D-01-0.192D+00
 Coeff:      0.159D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.94D-06 DE=-5.55D-11 OVMax= 1.91D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.51D+00  1.04D+00
 E= -2747.58850664530     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 3.08D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58850664530     IErMin=20 ErrMin= 3.08D-08
 ErrMax= 3.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-12 BMatP= 1.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-06-0.151D-04 0.988D-05 0.666D-04-0.281D-04-0.226D-03
 Coeff-Com:  0.197D-03 0.276D-03-0.431D-04-0.130D-02 0.333D-03 0.776D-02
 Coeff-Com: -0.519D-02-0.143D-01 0.131D-01 0.664D-01-0.529D-01-0.304D+00
 Coeff-Com: -0.470D-01 0.134D+01
 Coeff:      0.666D-06-0.151D-04 0.988D-05 0.666D-04-0.281D-04-0.226D-03
 Coeff:      0.197D-03 0.276D-03-0.431D-04-0.130D-02 0.333D-03 0.776D-02
 Coeff:     -0.519D-02-0.143D-01 0.131D-01 0.664D-01-0.529D-01-0.304D+00
 Coeff:     -0.470D-01 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=6.51D-06 DE=-1.36D-11 OVMax= 1.98D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.89D-09    CP:  1.00D+00  1.44D+00  9.12D-01  1.71D+00
 E= -2747.58850664526     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58850664530     IErMin=20 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-05 0.667D-04 0.174D-03-0.128D-03-0.469D-03 0.335D-03
 Coeff-Com:  0.616D-03-0.715D-04-0.403D-02-0.383D-02 0.144D-01 0.617D-02
 Coeff-Com: -0.229D-01-0.361D-01 0.830D-01 0.150D+00-0.138D+00-0.875D+00
 Coeff-Com:  0.541D-01 0.177D+01
 Coeff:     -0.504D-05 0.667D-04 0.174D-03-0.128D-03-0.469D-03 0.335D-03
 Coeff:      0.616D-03-0.715D-04-0.403D-02-0.383D-02 0.144D-01 0.617D-02
 Coeff:     -0.229D-01-0.361D-01 0.830D-01 0.150D+00-0.138D+00-0.875D+00
 Coeff:      0.541D-01 0.177D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.60D-08 MaxDP=3.64D-06 DE= 3.27D-11 OVMax= 3.14D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.32D+00  9.31D-01  1.92D+00  2.40D+00
 E= -2747.58850664526     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58850664530     IErMin=20 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-13 BMatP= 7.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.116D-04 0.495D-04 0.837D-04-0.133D-03-0.180D-03
 Coeff-Com: -0.952D-04 0.222D-03-0.858D-04-0.218D-02 0.240D-02 0.548D-02
 Coeff-Com: -0.901D-02-0.316D-01 0.401D-01 0.175D+00-0.354D-01-0.864D+00
 Coeff-Com:  0.109D+00 0.161D+01
 Coeff:     -0.115D-04 0.116D-04 0.495D-04 0.837D-04-0.133D-03-0.180D-03
 Coeff:     -0.952D-04 0.222D-03-0.858D-04-0.218D-02 0.240D-02 0.548D-02
 Coeff:     -0.901D-02-0.316D-01 0.401D-01 0.175D+00-0.354D-01-0.864D+00
 Coeff:      0.109D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=6.90D-06 DE= 8.19D-12 OVMax= 3.04D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.23D+00  6.75D-01  2.34D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.58850664529     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 7.74D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58850664530     IErMin=20 ErrMin= 7.74D-09
 ErrMax= 7.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-13 BMatP= 3.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-04 0.244D-04 0.138D-03-0.158D-03-0.220D-03 0.194D-03
 Coeff-Com:  0.176D-02 0.100D-02-0.810D-02-0.597D-03 0.146D-01 0.104D-01
 Coeff-Com: -0.590D-01-0.444D-01 0.173D+00 0.397D+00-0.505D+00-0.821D+00
 Coeff-Com:  0.854D+00 0.988D+00
 Coeff:     -0.403D-04 0.244D-04 0.138D-03-0.158D-03-0.220D-03 0.194D-03
 Coeff:      0.176D-02 0.100D-02-0.810D-02-0.597D-03 0.146D-01 0.104D-01
 Coeff:     -0.590D-01-0.444D-01 0.173D+00 0.397D+00-0.505D+00-0.821D+00
 Coeff:      0.854D+00 0.988D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=4.99D-06 DE=-3.55D-11 OVMax= 1.88D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.47D-09    CP:  1.00D+00  1.18D+00  4.90D-01  2.67D+00  3.00D+00
                    CP:  2.23D+00  1.85D+00
 E= -2747.58850664523     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 2.19D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58850664530     IErMin=20 ErrMin= 2.19D-09
 ErrMax= 2.19D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-14 BMatP= 1.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.408D-05-0.263D-04 0.112D-04 0.486D-04 0.115D-03 0.921D-04
 Coeff-Com: -0.100D-03-0.476D-03-0.381D-03 0.890D-03 0.308D-02-0.272D-02
 Coeff-Com: -0.133D-01-0.815D-02 0.648D-01 0.112D+00-0.162D+00-0.217D+00
 Coeff-Com:  0.167D+00 0.106D+01
 Coeff:     -0.408D-05-0.263D-04 0.112D-04 0.486D-04 0.115D-03 0.921D-04
 Coeff:     -0.100D-03-0.476D-03-0.381D-03 0.890D-03 0.308D-02-0.272D-02
 Coeff:     -0.133D-01-0.815D-02 0.648D-01 0.112D+00-0.162D+00-0.217D+00
 Coeff:      0.167D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.30D-09 MaxDP=8.89D-07 DE= 6.37D-11 OVMax= 4.98D-07

 Error on total polarization charges =  0.01441
 SCF Done:  E(UBHandHLYP) =  -2747.58850665     A.U. after   28 cycles
            NFock= 28  Conv=0.53D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739189062938D+03 PE=-9.643220313657D+03 EE= 2.588524286242D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 01:54:08 2021, MaxMem=  4294967296 cpu:      3939.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12511632D+03


 **** Warning!!: The largest beta MO coefficient is  0.11948981D+03

 Leave Link  801 at Sun Aug  1 01:54:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 01:54:09 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 01:54:09 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 01:58:31 2021, MaxMem=  4294967296 cpu:      4165.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.07D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-03 5.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-05 6.70D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-07 4.57D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-09 4.52D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-11 4.52D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-13 2.32D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-15 3.53D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.77D-16 2.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 02:15:58 2021, MaxMem=  4294967296 cpu:     16726.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Sun Aug  1 02:16:07 2021, MaxMem=  4294967296 cpu:       142.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 02:16:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 02:19:37 2021, MaxMem=  4294967296 cpu:      3353.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.95049608D+00 2.66960557D+00-7.11415826D-01
 Polarizability= 1.77814771D+02-2.71385242D+00 1.54108944D+02
                -7.71932394D+00-2.36404491D+00 1.34904174D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000202832    0.000546287   -0.000473640
      2        6          -0.000813729    0.000209832   -0.000042153
      3        1           0.000183951    0.000136682    0.000588142
      4        1          -0.000012912   -0.000562401    0.000300184
      5        1           0.000141129   -0.000283955    0.000015129
      6        6           0.000388691    0.000028168    0.000115896
      7        7          -0.000373324   -0.000518870    0.000187189
      8        1          -0.000832168    0.001121173   -0.000335647
      9        1           0.000133065    0.000157937   -0.000029094
     10        1           0.000197056   -0.000450334   -0.000187191
     11        8           0.000040140   -0.000185347    0.000519309
     12        1           0.000594358   -0.000180778   -0.000414960
     13        8          -0.000471343   -0.000522458    0.000057958
     14        1           0.000725108    0.000189519   -0.000662390
     15        8           0.001375831    0.000857703    0.000208598
     16        1           0.000334271   -0.000491045    0.000118588
     17        6          -0.000799050    0.000225107   -0.000021401
     18        6          -0.000505626   -0.001195319   -0.000536629
     19        6           0.000145755    0.000346306   -0.000800552
     20        8           0.000461541   -0.000232179    0.000229004
     21        1          -0.000493414    0.000343100    0.000104233
     22        1          -0.000163804   -0.000531584    0.000407313
     23        7          -0.001367075   -0.000013544   -0.001428303
     24        1           0.001113550    0.000381807    0.000965576
     25       29          -0.000180620   -0.000609369    0.000688193
     26       17           0.001424135    0.000883631    0.000089380
     27        1          -0.000267577    0.000840564    0.000370828
     28        1          -0.000775108   -0.000490636   -0.000033562
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001428303 RMS     0.000565491
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 02:19:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011033846 RMS     0.001545837
 Search for a local minimum.
 Step number  19 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15458D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.78640.
 Iteration  1 RMS(Cart)=  0.17488996 RMS(Int)=  0.00865022
 Iteration  2 RMS(Cart)=  0.01905631 RMS(Int)=  0.00011302
 Iteration  3 RMS(Cart)=  0.00012304 RMS(Int)=  0.00009067
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00009067
 ITry= 1 IFail=0 DXMaxC= 7.72D-01 DCOld= 1.00D+10 DXMaxT= 7.48D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88516   0.00007  -0.00020   0.00000  -0.00020   2.88496
    R2        2.04957   0.00017   0.00037   0.00000   0.00037   2.04994
    R3        2.05088   0.00042   0.00021   0.00000   0.00021   2.05109
    R4        2.04966  -0.00003   0.00023   0.00000   0.00023   2.04989
    R5        2.87091   0.00033   0.00011   0.00000   0.00011   2.87102
    R6        2.77913   0.00087   0.00110   0.00000   0.00110   2.78023
    R7        2.05110   0.00139   0.00010   0.00000   0.00010   2.05120
    R8        2.48550  -0.00023  -0.00184   0.00000  -0.00184   2.48366
    R9        2.28570  -0.00061   0.00084   0.00000   0.00084   2.28654
   R10        1.91163  -0.00007   0.00030   0.00000   0.00030   1.91193
   R11        1.90775  -0.00011  -0.00042   0.00000  -0.00042   1.90732
   R12        3.83282   0.00094  -0.00458   0.00000  -0.00458   3.82824
   R13        1.81259  -0.00036  -0.00036   0.00000  -0.00036   1.81222
   R14        2.05764  -0.00064   0.00114   0.00000   0.00114   2.05879
   R15        2.30424  -0.00204   0.00091   0.00000   0.00091   2.30515
   R16        3.85730  -0.00028   0.01063   0.00000   0.01063   3.86792
   R17        2.04929   0.00057   0.00196   0.00000   0.00196   2.05124
   R18        2.86223   0.00031   0.00454   0.00000   0.00454   2.86677
   R19        2.88003   0.00101  -0.00304   0.00000  -0.00304   2.87699
   R20        2.77956   0.00220  -0.00070   0.00000  -0.00070   2.77886
   R21        2.46005   0.00076  -0.00121   0.00000  -0.00121   2.45884
   R22        2.04799   0.00024   0.00071   0.00000   0.00071   2.04870
   R23        2.05487  -0.00098  -0.00199   0.00000  -0.00199   2.05288
   R24        1.81380  -0.00014  -0.00020   0.00000  -0.00020   1.81360
   R25        1.91186   0.00012   0.00001   0.00000   0.00001   1.91187
   R26        1.90841  -0.00024  -0.00010   0.00000  -0.00010   1.90831
   R27        4.30440  -0.00004  -0.00306   0.00000  -0.00306   4.30135
    A1        1.96409  -0.00071  -0.00193   0.00000  -0.00193   1.96216
    A2        1.93426   0.00049   0.00148   0.00000   0.00148   1.93575
    A3        1.89716   0.00046   0.00049   0.00000   0.00049   1.89765
    A4        1.89765  -0.00020  -0.00045   0.00000  -0.00045   1.89720
    A5        1.86874   0.00025   0.00010   0.00000   0.00010   1.86884
    A6        1.89991  -0.00029   0.00033   0.00000   0.00033   1.90023
    A7        1.97551  -0.00108  -0.00112   0.00000  -0.00112   1.97439
    A8        1.95100   0.00087   0.00266   0.00000   0.00266   1.95366
    A9        1.90539  -0.00002  -0.00019   0.00000  -0.00019   1.90520
   A10        1.90514  -0.00016  -0.00188   0.00000  -0.00188   1.90327
   A11        1.84229   0.00062   0.00236   0.00000   0.00236   1.84466
   A12        1.87901  -0.00022  -0.00192   0.00000  -0.00192   1.87709
   A13        2.05800  -0.00009   0.00186   0.00000   0.00186   2.05987
   A14        2.14546   0.00024  -0.00174   0.00000  -0.00174   2.14372
   A15        2.07942  -0.00014  -0.00010   0.00000  -0.00010   2.07932
   A16        1.91637   0.00029   0.00291   0.00000   0.00290   1.91927
   A17        1.90663   0.00027  -0.00130   0.00000  -0.00130   1.90534
   A18        2.00954  -0.00066  -0.00713   0.00000  -0.00713   2.00241
   A19        1.86067  -0.00024  -0.00063   0.00000  -0.00063   1.86004
   A20        1.85685   0.00029   0.00431   0.00000   0.00430   1.86115
   A21        1.90773   0.00007   0.00239   0.00000   0.00240   1.91013
   A22        1.99305  -0.00098  -0.00101   0.00000  -0.00101   1.99204
   A23        2.01589  -0.01103  -0.00712   0.00000  -0.00712   2.00877
   A24        1.84313  -0.00031  -0.01260   0.00000  -0.01262   1.83051
   A25        1.92600  -0.00157  -0.01464   0.00000  -0.01468   1.91133
   A26        1.88484   0.00073  -0.00531   0.00000  -0.00530   1.87954
   A27        1.96659   0.00314   0.02832   0.00000   0.02833   1.99491
   A28        1.87487  -0.00317  -0.00742   0.00000  -0.00732   1.86755
   A29        1.96260   0.00100   0.00891   0.00000   0.00895   1.97155
   A30        2.12476  -0.00822  -0.01123   0.00000  -0.01122   2.11354
   A31        2.07025   0.00376   0.00037   0.00000   0.00038   2.07063
   A32        2.08795   0.00445   0.01042   0.00000   0.01043   2.09839
   A33        1.96192  -0.00033  -0.00581   0.00000  -0.00580   1.95613
   A34        1.86536   0.00047  -0.00228   0.00000  -0.00226   1.86310
   A35        1.89657  -0.00059   0.00445   0.00000   0.00445   1.90102
   A36        1.90841  -0.00096  -0.00613   0.00000  -0.00613   1.90228
   A37        1.92721   0.00181   0.01205   0.00000   0.01205   1.93926
   A38        1.90263  -0.00046  -0.00282   0.00000  -0.00283   1.89980
   A39        1.98373   0.00069   0.00344   0.00000   0.00344   1.98717
   A40        1.91672   0.00108   0.00414   0.00000   0.00414   1.92086
   A41        1.92750   0.00046  -0.00202   0.00000  -0.00202   1.92549
   A42        1.84628  -0.00047   0.00219   0.00000   0.00219   1.84848
   A43        1.52642   0.00194   0.01706   0.00000   0.01642   1.54284
   A44        1.63876  -0.00069   0.01226   0.00000   0.01158   1.65034
   A45        2.91126  -0.00124  -0.09145   0.00000  -0.09130   2.81996
    D1        1.07838  -0.00004   0.00748   0.00000   0.00748   1.08587
    D2       -3.04487  -0.00040   0.00621   0.00000   0.00621  -3.03867
    D3       -0.96793  -0.00014   0.00534   0.00000   0.00534  -0.96258
    D4       -1.05068   0.00037   0.00836   0.00000   0.00836  -1.04233
    D5        1.10925   0.00001   0.00708   0.00000   0.00708   1.11633
    D6       -3.09699   0.00027   0.00622   0.00000   0.00622  -3.09078
    D7       -3.13794   0.00014   0.00675   0.00000   0.00675  -3.13119
    D8       -0.97801  -0.00022   0.00547   0.00000   0.00547  -0.97254
    D9        1.09893   0.00004   0.00461   0.00000   0.00461   1.10354
   D10       -0.93465   0.00062  -0.00280   0.00000  -0.00280  -0.93745
   D11        2.23359   0.00012  -0.00429   0.00000  -0.00429   2.22930
   D12       -3.11952   0.00038  -0.00403   0.00000  -0.00403  -3.12355
   D13        0.04872  -0.00011  -0.00552   0.00000  -0.00552   0.04320
   D14        1.14832   0.00039  -0.00213   0.00000  -0.00213   1.14619
   D15       -1.96662  -0.00010  -0.00362   0.00000  -0.00362  -1.97025
   D16       -0.44965   0.00021  -0.01388   0.00000  -0.01388  -0.46353
   D17        1.58504   0.00024  -0.01373   0.00000  -0.01373   1.57131
   D18       -2.54428   0.00007  -0.01674   0.00000  -0.01674  -2.56102
   D19        1.74940  -0.00068  -0.01482   0.00000  -0.01482   1.73458
   D20       -2.49910  -0.00065  -0.01467   0.00000  -0.01467  -2.51377
   D21       -0.34524  -0.00082  -0.01768   0.00000  -0.01768  -0.36291
   D22       -2.54215  -0.00015  -0.01399   0.00000  -0.01399  -2.55614
   D23       -0.50746  -0.00012  -0.01385   0.00000  -0.01385  -0.52131
   D24        1.64640  -0.00029  -0.01685   0.00000  -0.01686   1.62955
   D25       -0.01967   0.00008   0.00017   0.00000   0.00017  -0.01950
   D26        3.09631   0.00056   0.00158   0.00000   0.00158   3.09789
   D27        1.96646   0.00064   0.07696   0.00000   0.07704   2.04350
   D28       -1.40463  -0.00046  -0.01134   0.00000  -0.01143  -1.41606
   D29       -0.16062   0.00048   0.07466   0.00000   0.07475  -0.08588
   D30        2.75147  -0.00062  -0.01364   0.00000  -0.01373   2.73775
   D31       -2.16345   0.00057   0.07196   0.00000   0.07205  -2.09140
   D32        0.74865  -0.00053  -0.01634   0.00000  -0.01643   0.73222
   D33       -0.03293   0.00012   0.04423   0.00000   0.04424   0.01131
   D34        3.08595  -0.00069   0.02889   0.00000   0.02888   3.11483
   D35       -3.07249   0.00306   0.14800   0.00000   0.14823  -2.92426
   D36        1.53129  -0.00171   0.08873   0.00000   0.08850   1.61979
   D37        1.85778  -0.00075  -0.12903   0.00000  -0.12905   1.72874
   D38       -1.26087   0.00008  -0.11330   0.00000  -0.11331  -1.37418
   D39       -2.32170  -0.00108  -0.13934   0.00000  -0.13934  -2.46104
   D40        0.84283  -0.00025  -0.12361   0.00000  -0.12360   0.71922
   D41       -0.15063   0.00000  -0.11392   0.00000  -0.11391  -0.26454
   D42        3.01390   0.00083  -0.09818   0.00000  -0.09817   2.91573
   D43        0.95269  -0.00018   0.00356   0.00000   0.00356   0.95626
   D44       -1.11602   0.00007   0.01392   0.00000   0.01393  -1.10209
   D45        3.07378   0.00013   0.01387   0.00000   0.01387   3.08765
   D46       -1.10277  -0.00075   0.01150   0.00000   0.01146  -1.09132
   D47        3.11170  -0.00050   0.02185   0.00000   0.02182   3.13352
   D48        1.01832  -0.00045   0.02180   0.00000   0.02176   1.04008
   D49        3.05838   0.00033  -0.00748   0.00000  -0.00745   3.05092
   D50        0.98966   0.00058   0.00288   0.00000   0.00291   0.99258
   D51       -1.10372   0.00064   0.00282   0.00000   0.00285  -1.10087
   D52        2.51997  -0.00004   0.11021   0.00000   0.11022   2.63019
   D53        0.49038  -0.00037   0.10626   0.00000   0.10627   0.59665
   D54       -1.78272  -0.00159   0.08969   0.00000   0.08967  -1.69305
   D55        2.47087  -0.00193   0.08573   0.00000   0.08572   2.55658
   D56        0.39077   0.00079   0.12661   0.00000   0.12662   0.51739
   D57       -1.63883   0.00046   0.12266   0.00000   0.12267  -1.51616
   D58        3.13049   0.00092  -0.01524   0.00000  -0.01526   3.11523
   D59       -0.03333  -0.00004  -0.03078   0.00000  -0.03077  -0.06409
         Item               Value     Threshold  Converged?
 Maximum Force            0.011034     0.000450     NO 
 RMS     Force            0.001546     0.000300     NO 
 Maximum Displacement     0.772397     0.001800     NO 
 RMS     Displacement     0.179812     0.001200     NO 
 Predicted change in Energy=-4.764434D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 02:19:37 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.350588   -1.569375   -0.281619
      2          6           0       -2.791751   -0.153436   -0.165445
      3          1           0       -4.173912   -1.746667    0.402087
      4          1           0       -2.577342   -2.307613   -0.094077
      5          1           0       -3.734642   -1.710889   -1.286196
      6          6           0       -2.211394    0.148318    1.205808
      7          7           0       -1.771589    0.120554   -1.189518
      8          1           0       -3.597314    0.560206   -0.306795
      9          1           0       -1.327760   -0.742769   -1.474691
     10          1           0       -2.219819    0.498829   -2.010925
     11          8           0       -2.972719   -0.056897    2.257303
     12          1           0       -3.854033   -0.371683    2.047891
     13          8           0       -1.095895    0.589827    1.363269
     14          1           0        2.393543    1.040258    1.392739
     15          8           0        1.034673   -0.170571   -0.870566
     16          1           0        4.652853    1.140067    0.380556
     17          6           0        2.482025    1.294864    0.337147
     18          6           0        2.145837    0.013547   -0.402160
     19          6           0        3.879633    1.830574    0.058719
     20          8           0        3.032825   -0.932251   -0.510495
     21          1           0        4.024926    2.746259    0.620626
     22          1           0        3.888483   -0.706318   -0.139202
     23          7           0        1.422532    2.264363    0.021016
     24          1           0        4.014139    2.042285   -0.998267
     25         29           0       -0.288616    1.366686   -0.596328
     26         17           0       -1.496680    3.264136   -0.944515
     27          1           0        1.720960    2.871473   -0.731268
     28          1           0        1.251755    2.867780    0.812525
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526656   0.000000
     3  H    1.084781   2.184228   0.000000
     4  H    1.085392   2.165997   1.763484   0.000000
     5  H    1.084757   2.137940   1.744861   1.765381   0.000000
     6  C    2.541785   1.519278   2.844014   2.802716   3.462228
     7  N    2.484628   1.471233   3.433785   2.783025   2.686467
     8  H    2.143974   1.085448   2.481259   3.051226   2.477086
     9  H    2.489684   2.050538   3.553968   2.432342   2.601127
    10  H    2.923457   2.039203   3.831887   3.417344   2.775387
    11  O    2.979345   2.431415   2.782088   3.278877   3.984043
    12  H    2.667310   2.464738   2.168312   3.156864   3.594978
    13  O    3.528661   2.401111   3.982118   3.565628   4.390438
    14  H    6.527534   5.544377   7.202764   6.174833   7.231884
    15  O    4.640476   3.890888   5.588657   4.268083   5.029084
    16  H    8.475531   7.575843   9.286845   8.024182   9.014215
    17  C    6.527336   5.492075   7.318240   6.225833   7.093430
    18  C    5.721089   4.946078   6.609417   5.271729   6.191545
    19  C    7.996973   6.963756   8.818965   7.670754   8.504583
    20  O    6.419211   5.886535   7.309798   5.791287   6.856135
    21  H    8.592843   7.449378   9.351743   8.345201   9.149483
    22  H    7.291728   6.703126   8.147242   6.661313   7.774110
    23  N    6.129585   4.862170   6.895924   6.075789   6.641376
    24  H    8.233885   7.199647   9.130243   7.949012   8.614686
    25  Cu   4.253842   2.960087   5.077926   4.357867   4.671454
    26  Cl   5.219121   3.736837   5.838584   5.738942   5.465902
    27  H    6.756027   5.462123   7.573720   6.760499   7.146298
    28  H    6.485912   5.141411   7.134385   6.501431   7.087523
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.435527   0.000000
     8  H    2.092461   2.075034   0.000000
     9  H    2.959717   1.011748   2.865763   0.000000
    10  H    3.235784   1.009312   2.192103   1.620148   0.000000
    11  O    1.314294   3.654419   2.710265   4.135709   4.369606
    12  H    1.917750   3.880682   2.545363   4.350672   4.461215
    13  O    1.209984   2.682071   3.007838   3.143818   3.557622
    14  H    4.694246   4.986204   6.245737   5.024882   5.758574
    15  O    3.866520   2.839294   4.723047   2.504689   3.512866
    16  H    6.984447   6.691636   8.299033   6.538712   7.305066
    17  C    4.908903   4.669362   6.157333   4.684995   5.315492
    18  C    4.646417   3.997200   5.769897   3.713249   4.677881
    19  C    6.422337   6.034780   7.592902   6.007527   6.577255
    20  O    5.622736   4.965064   6.799093   4.469931   5.647083
    21  H    6.781108   6.615931   7.983576   6.724205   7.139527
    22  H    6.304599   5.815780   7.594033   5.384613   6.501313
    23  N    4.368844   4.032830   5.311352   4.340978   4.529085
    24  H    6.870395   6.099530   7.785172   6.043128   6.501535
    25  Cu   2.903307   2.025816   3.417854   2.510208   2.546332
    26  Cl   3.852665   3.165076   3.482899   4.045356   3.050751
    27  H    5.160547   4.469389   5.814307   4.786451   4.774589
    28  H    4.420808   4.549289   5.485548   4.992126   5.063163
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958988   0.000000
    13  O    2.177158   3.000089   0.000000
    14  H    5.545087   6.438556   3.518513   0.000000
    15  O    5.084848   5.697129   3.179237   2.904339   0.000000
    16  H    7.943819   8.799574   5.858037   2.477693   4.046518
    17  C    5.938728   6.771238   3.788340   1.089462   2.387656
    18  C    5.768650   6.492272   3.735996   2.082584   1.219832
    19  C    7.439828   8.283497   5.291236   2.147713   3.600271
    20  O    6.670345   7.368065   4.782681   2.814564   2.168506
    21  H    7.713847   8.592826   5.605759   2.483548   4.435445
    22  H    7.296649   8.052448   5.364834   2.762647   2.994354
    23  N    5.450455   6.236914   3.308805   2.079163   2.621881
    24  H    7.988835   8.775788   5.813685   3.057335   3.713524
    25  Cu   4.168238   4.767182   2.257262   3.355133   2.046817
    26  Cl   4.843509   5.266003   3.555056   5.053931   4.267367
    27  H    6.287887   7.022986   4.186606   2.883942   3.121606
    28  H    5.337349   6.171654   3.317205   2.231628   3.480158
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.176773   0.000000
    18  C    2.857765   1.517027   0.000000
    19  C    1.085472   1.522437   2.553438   0.000000
    20  O    2.777222   2.445796   1.301160   2.945214   0.000000
    21  H    1.741201   2.137160   3.470560   1.084126   3.974309
    22  H    2.064835   2.491939   1.903725   2.544616   0.959716
    23  N    3.439228   1.470508   2.401755   2.495384   3.618548
    24  H    1.767231   2.165488   2.821644   1.086339   3.169978
    25  Cu   5.042199   2.924549   2.791997   4.244829   4.040352
    26  Cl   6.639596   4.620691   4.912068   5.653876   6.189866
    27  H    3.581888   2.050957   2.908019   2.523374   4.029645
    28  H    3.839149   2.052709   3.228233   2.923998   4.400321
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.537830   0.000000
    23  N    2.713709   3.864134   0.000000
    24  H    1.765364   2.882464   2.793686   0.000000
    25  Cu   4.689440   4.685559   2.028537   4.373978   0.000000
    26  Cl   5.762465   6.738918   3.233201   5.644903   2.276174
    27  H    2.674240   4.224841   1.011718   2.453061   2.514157
    28  H    2.782458   4.542279   1.009833   3.404582   2.571165
                   26         27         28
    26  Cl   0.000000
    27  H    3.248517   0.000000
    28  H    3.286058   1.613526   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.51D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.460722    1.705159   -0.837550
      2          6           0        2.673252    0.480578   -0.378233
      3          1           0        4.361663    1.860654   -0.253705
      4          1           0        2.850823    2.601249   -0.781677
      5          1           0        3.769875    1.554659   -1.866371
      6          6           0        2.177050    0.592777    1.053340
      7          7           0        1.531065    0.198518   -1.261623
      8          1           0        3.323412   -0.388422   -0.396314
      9          1           0        1.222703    1.051174   -1.710538
     10          1           0        1.827961   -0.423781   -1.998717
     11          8           0        3.055943    0.864622    1.991964
     12          1           0        3.956038    0.952156    1.672866
     13          8           0        1.020278    0.417992    1.362197
     14          1           0       -2.476124    0.665307    1.668696
     15          8           0       -1.138093    1.085841   -0.874532
     16          1           0       -4.800685    0.791563    0.820500
     17          6           0       -2.704791    0.215550    0.703109
     18          6           0       -2.216530    1.222509   -0.321101
     19          6           0       -4.194695   -0.087134    0.623222
     20          8           0       -2.928331    2.276964   -0.594010
     21          1           0       -4.447490   -0.817972    1.383024
     22          1           0       -3.772704    2.303802   -0.138631
     23          7           0       -1.867109   -0.984480    0.559542
     24          1           0       -4.461001   -0.487207   -0.351024
     25         29           0       -0.088158   -0.584481   -0.329444
     26         17           0        0.727993   -2.709142   -0.303346
     27          1           0       -2.336029   -1.667524   -0.021094
     28          1           0       -1.733849   -1.428548    1.456653
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7224392      0.3509887      0.2918882
 Leave Link  202 at Sun Aug  1 02:19:37 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.3116995489 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2187
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    294.400 Ang**2
 GePol: Cavity volume                                =    305.008 Ang**3
 Leave Link  301 at Sun Aug  1 02:19:37 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.61D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.87D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 02:19:38 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 02:19:38 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003367   -0.000470    0.001756 Ang=  -0.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966    0.005959    0.002732   -0.005059 Ang=   0.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.14D-01
 Max alpha theta=  6.969 degrees.
 Max  beta theta=  6.971 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Sun Aug  1 02:19:39 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14348907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2165.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.30D-15 for   1958    308.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    996.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.13D-08 for   1744   1703.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.21D-15 for    456.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.75D-15 for   1959    309.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for   2024.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.92D-15 for   2185    265.
 E= -2747.58899973310    
 DIIS: error= 9.86D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58899973310     IErMin= 1 ErrMin= 9.86D-04
 ErrMax= 9.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.86D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.092 Goal=   None    Shift=    0.000
 Gap=   234.428 Goal=   None    Shift=    0.000
 RMSDP=5.50D-04 MaxDP=6.97D-02              OVMax= 2.40D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.15D-04    CP:  1.00D+00
 E= -2747.58911464305     Delta-E=       -0.000114909947 Rises=F Damp=F
 DIIS: error= 6.86D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58911464305     IErMin= 2 ErrMin= 6.86D-05
 ErrMax= 6.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.78D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-01 0.984D+00
 Coeff:      0.159D-01 0.984D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.36D-05 MaxDP=7.25D-03 DE=-1.15D-04 OVMax= 9.01D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.14D-05    CP:  1.00D+00  1.08D+00
 E= -2747.58911421846     Delta-E=        0.000000424594 Rises=F Damp=F
 DIIS: error= 8.32D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58911464305     IErMin= 2 ErrMin= 6.86D-05
 ErrMax= 8.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-05 BMatP= 2.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-02 0.533D+00 0.474D+00
 Coeff:     -0.680D-02 0.533D+00 0.474D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.54D-05 MaxDP=7.01D-03 DE= 4.25D-07 OVMax= 5.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.00D+00  1.08D+00  5.35D-01
 E= -2747.58912065182     Delta-E=       -0.000006433364 Rises=F Damp=F
 DIIS: error= 8.16D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58912065182     IErMin= 4 ErrMin= 8.16D-06
 ErrMax= 8.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 2.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-02 0.133D+00 0.154D+00 0.715D+00
 Coeff:     -0.267D-02 0.133D+00 0.154D+00 0.715D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.75D-03 DE=-6.43D-06 OVMax= 6.93D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.50D-06    CP:  1.00D+00  1.09D+00  6.28D-01  8.11D-01
 E= -2747.58912072597     Delta-E=       -0.000000074148 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58912072597     IErMin= 5 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 4.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-04-0.398D-01-0.145D-01 0.367D+00 0.688D+00
 Coeff:      0.188D-04-0.398D-01-0.145D-01 0.367D+00 0.688D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=6.20D-04 DE=-7.41D-08 OVMax= 6.61D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.00D+00  1.09D+00  6.06D-01  1.01D+00  5.91D-01
 E= -2747.58912075631     Delta-E=       -0.000000030342 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58912075631     IErMin= 6 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03-0.280D-01-0.159D-01 0.142D+00 0.351D+00 0.551D+00
 Coeff:      0.163D-03-0.280D-01-0.159D-01 0.142D+00 0.351D+00 0.551D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=4.59D-04 DE=-3.03D-08 OVMax= 4.03D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.40D-07    CP:  1.00D+00  1.09D+00  6.26D-01  9.83D-01  7.76D-01
                    CP:  6.92D-01
 E= -2747.58912076385     Delta-E=       -0.000000007542 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58912076385     IErMin= 6 ErrMin= 2.75D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-04 0.135D-02-0.539D-03-0.456D-01-0.573D-01 0.121D+00
 Coeff-Com:  0.981D+00
 Coeff:      0.417D-04 0.135D-02-0.539D-03-0.456D-01-0.573D-01 0.121D+00
 Coeff:      0.981D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.30D-07 MaxDP=1.08D-04 DE=-7.54D-09 OVMax= 7.08D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  1.00D+00  1.09D+00  6.27D-01  9.93D-01  7.55D-01
                    CP:  8.65D-01  1.51D+00
 E= -2747.58912077303     Delta-E=       -0.000000009178 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58912077303     IErMin= 8 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 5.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.920D-04 0.201D-01 0.108D-01-0.122D+00-0.270D+00-0.332D+00
 Coeff-Com:  0.494D+00 0.120D+01
 Coeff:     -0.920D-04 0.201D-01 0.108D-01-0.122D+00-0.270D+00-0.332D+00
 Coeff:      0.494D+00 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.17D-06 MaxDP=3.62D-04 DE=-9.18D-09 OVMax= 1.16D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.65D-07    CP:  1.00D+00  1.09D+00  6.37D-01  9.72D-01  8.42D-01
                    CP:  8.96D-01  2.52D+00  2.05D+00
 E= -2747.58912078596     Delta-E=       -0.000000012929 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58912078596     IErMin= 9 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-04-0.378D-02-0.946D-03 0.782D-01 0.102D+00-0.106D+00
 Coeff-Com: -0.149D+01-0.309D-01 0.245D+01
 Coeff:     -0.495D-04-0.378D-02-0.946D-03 0.782D-01 0.102D+00-0.106D+00
 Coeff:     -0.149D+01-0.309D-01 0.245D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=4.25D-04 DE=-1.29D-08 OVMax= 2.70D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.00D+00  1.09D+00  6.46D-01  9.51D-01  8.54D-01
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58912080411     Delta-E=       -0.000000018152 Rises=F Damp=F
 DIIS: error= 7.93D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58912080411     IErMin=10 ErrMin= 7.93D-07
 ErrMax= 7.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-04-0.914D-02-0.496D-02 0.735D-01 0.135D+00 0.123D+00
 Coeff-Com: -0.671D+00-0.482D+00 0.723D+00 0.111D+01
 Coeff:      0.223D-04-0.914D-02-0.496D-02 0.735D-01 0.135D+00 0.123D+00
 Coeff:     -0.671D+00-0.482D+00 0.723D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.65D-04 DE=-1.82D-08 OVMax= 1.31D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.73D-07    CP:  1.00D+00  1.09D+00  6.51D-01  9.38D-01  8.58D-01
                    CP:  9.86D-01  3.00D+00  3.00D+00  3.00D+00  1.66D+00
 E= -2747.58912080714     Delta-E=       -0.000000003032 Rises=F Damp=F
 DIIS: error= 3.64D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58912080714     IErMin=11 ErrMin= 3.64D-07
 ErrMax= 3.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04-0.251D-02-0.177D-02 0.103D-01 0.245D-01 0.731D-01
 Coeff-Com:  0.564D-01-0.142D+00-0.255D+00 0.358D+00 0.880D+00
 Coeff:      0.180D-04-0.251D-02-0.177D-02 0.103D-01 0.245D-01 0.731D-01
 Coeff:      0.564D-01-0.142D+00-0.255D+00 0.358D+00 0.880D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=6.42D-05 DE=-3.03D-09 OVMax= 3.14D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.09D+00  6.51D-01  9.38D-01  8.40D-01
                    CP:  9.55D-01  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.35D+00
 E= -2747.58912080740     Delta-E=       -0.000000000258 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58912080740     IErMin=12 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-08 0.138D-02 0.578D-03-0.132D-01-0.258D-01-0.409D-03
 Coeff-Com:  0.143D+00 0.838D-01-0.231D+00-0.138D+00 0.255D+00 0.924D+00
 Coeff:     -0.505D-08 0.138D-02 0.578D-03-0.132D-01-0.258D-01-0.409D-03
 Coeff:      0.143D+00 0.838D-01-0.231D+00-0.138D+00 0.255D+00 0.924D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=3.19D-05 DE=-2.58D-10 OVMax= 8.56D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.39D-01  8.26D-01
                    CP:  9.51D-01  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.51D+00  1.67D+00
 E= -2747.58912080745     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58912080745     IErMin=13 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 3.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-05 0.120D-02 0.679D-03-0.789D-02-0.173D-01-0.125D-01
 Coeff-Com:  0.509D-01 0.741D-01-0.583D-01-0.142D+00-0.741D-01 0.395D+00
 Coeff-Com:  0.790D+00
 Coeff:     -0.417D-05 0.120D-02 0.679D-03-0.789D-02-0.173D-01-0.125D-01
 Coeff:      0.509D-01 0.741D-01-0.583D-01-0.142D+00-0.741D-01 0.395D+00
 Coeff:      0.790D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.33D-05 DE=-4.73D-11 OVMax= 3.09D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.56D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.39D-01  8.18D-01
                    CP:  9.47D-01  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.57D+00  1.96D+00  1.35D+00
 E= -2747.58912080750     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58912080750     IErMin=14 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-06-0.793D-03-0.347D-03 0.739D-02 0.142D-01 0.460D-03
 Coeff-Com: -0.840D-01-0.460D-01 0.130D+00 0.853D-01-0.131D+00-0.528D+00
 Coeff-Com: -0.404D-02 0.156D+01
 Coeff:      0.197D-06-0.793D-03-0.347D-03 0.739D-02 0.142D-01 0.460D-03
 Coeff:     -0.840D-01-0.460D-01 0.130D+00 0.853D-01-0.131D+00-0.528D+00
 Coeff:     -0.404D-02 0.156D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.23D-05 DE=-5.09D-11 OVMax= 3.86D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.40D-01  8.09D-01
                    CP:  9.42D-01  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.60D+00  2.20D+00  1.63D+00  2.66D+00
 E= -2747.58912080750     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58912080750     IErMin=15 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 9.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-05-0.127D-02-0.665D-03 0.919D-02 0.200D-01 0.780D-02
 Coeff-Com: -0.688D-01-0.792D-01 0.992D-01 0.142D+00-0.963D-02-0.536D+00
 Coeff-Com: -0.596D+00 0.749D+00 0.127D+01
 Coeff:      0.323D-05-0.127D-02-0.665D-03 0.919D-02 0.200D-01 0.780D-02
 Coeff:     -0.688D-01-0.792D-01 0.992D-01 0.142D+00-0.963D-02-0.536D+00
 Coeff:     -0.596D+00 0.749D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.02D-05 DE= 3.64D-12 OVMax= 4.81D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.36D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.41D-01  8.02D-01
                    CP:  9.41D-01  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.61D+00  2.33D+00  1.92D+00  3.00D+00  2.01D+00
 E= -2747.58912080759     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 8.82D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58912080759     IErMin=16 ErrMin= 8.82D-08
 ErrMax= 8.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 5.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-06 0.426D-03 0.187D-03-0.432D-02-0.727D-02-0.296D-02
 Coeff-Com:  0.549D-01 0.175D-01-0.724D-01-0.457D-01 0.851D-01 0.340D+00
 Coeff-Com: -0.665D-01-0.103D+01 0.581D-01 0.168D+01
 Coeff:      0.226D-06 0.426D-03 0.187D-03-0.432D-02-0.727D-02-0.296D-02
 Coeff:      0.549D-01 0.175D-01-0.724D-01-0.457D-01 0.851D-01 0.340D+00
 Coeff:     -0.665D-01-0.103D+01 0.581D-01 0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.49D-08 MaxDP=7.68D-06 DE=-9.09D-11 OVMax= 5.01D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.41D-01  7.99D-01
                    CP:  9.46D-01  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.58D+00  2.29D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -2747.58912080767     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58912080767     IErMin=17 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 2.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.865D-06 0.397D-03 0.207D-03-0.304D-02-0.617D-02-0.317D-02
 Coeff-Com:  0.271D-01 0.215D-01-0.338D-01-0.455D-01 0.783D-02 0.192D+00
 Coeff-Com:  0.156D+00-0.302D+00-0.379D+00 0.181D+00 0.119D+01
 Coeff:     -0.865D-06 0.397D-03 0.207D-03-0.304D-02-0.617D-02-0.317D-02
 Coeff:      0.271D-01 0.215D-01-0.338D-01-0.455D-01 0.783D-02 0.192D+00
 Coeff:      0.156D+00-0.302D+00-0.379D+00 0.181D+00 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.15D-08 MaxDP=8.86D-06 DE=-7.91D-11 OVMax= 1.77D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.09D+00  6.50D-01  9.41D-01  7.99D-01
                    CP:  9.46D-01  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.56D+00  2.22D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.32D+00
 E= -2747.58912080756     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 6.54D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58912080767     IErMin=18 ErrMin= 6.54D-09
 ErrMax= 6.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-14 BMatP= 3.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-07-0.381D-04-0.150D-04 0.436D-03 0.682D-03 0.196D-03
 Coeff-Com: -0.564D-02-0.188D-02 0.834D-02 0.385D-02-0.113D-01-0.348D-01
 Coeff-Com:  0.129D-01 0.130D+00-0.322D-01-0.214D+00 0.564D-01 0.109D+01
 Coeff:     -0.650D-07-0.381D-04-0.150D-04 0.436D-03 0.682D-03 0.196D-03
 Coeff:     -0.564D-02-0.188D-02 0.834D-02 0.385D-02-0.113D-01-0.348D-01
 Coeff:      0.129D-01 0.130D+00-0.322D-01-0.214D+00 0.564D-01 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.42D-09 MaxDP=1.60D-06 DE= 1.01D-10 OVMax= 2.80D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.35D-09    CP:  1.00D+00  1.09D+00  6.50D-01  9.41D-01  7.99D-01
                    CP:  9.46D-01  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.55D+00  2.20D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  1.45D+00  1.16D+00
 E= -2747.58912080752     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 3.14D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58912080767     IErMin=19 ErrMin= 3.14D-09
 ErrMax= 3.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 4.69D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-06-0.918D-04-0.461D-04 0.753D-03 0.145D-02 0.667D-03
 Coeff-Com: -0.733D-02-0.498D-02 0.968D-02 0.105D-01-0.539D-02-0.508D-01
 Coeff-Com: -0.272D-01 0.106D+00 0.639D-01-0.111D+00-0.214D+00 0.387D+00
 Coeff-Com:  0.841D+00
 Coeff:      0.148D-06-0.918D-04-0.461D-04 0.753D-03 0.145D-02 0.667D-03
 Coeff:     -0.733D-02-0.498D-02 0.968D-02 0.105D-01-0.539D-02-0.508D-01
 Coeff:     -0.272D-01 0.106D+00 0.639D-01-0.111D+00-0.214D+00 0.387D+00
 Coeff:      0.841D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.98D-09 MaxDP=6.42D-07 DE= 4.09D-11 OVMax= 8.72D-08

 Error on total polarization charges =  0.01451
 SCF Done:  E(UBHandHLYP) =  -2747.58912081     A.U. after   19 cycles
            NFock= 19  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739189974947D+03 PE=-9.645954859780D+03 EE= 2.589864064477D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 02:22:32 2021, MaxMem=  4294967296 cpu:      2713.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14542109D+03


 **** Warning!!: The largest beta MO coefficient is  0.14193114D+03

 Leave Link  801 at Sun Aug  1 02:22:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 02:22:33 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 02:22:33 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 02:26:56 2021, MaxMem=  4294967296 cpu:      4190.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.70D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 1.59D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-03 5.56D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-05 5.97D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-07 4.90D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-09 4.33D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-11 4.29D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-13 3.23D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-15 3.27D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-16 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 02:44:35 2021, MaxMem=  4294967296 cpu:     16934.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Sun Aug  1 02:44:44 2021, MaxMem=  4294967296 cpu:       136.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 02:44:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 02:48:14 2021, MaxMem=  4294967296 cpu:      3358.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.65585395D+00 2.80239535D+00-3.17963313D-01
 Polarizability= 1.77044644D+02-3.24970078D+00 1.53098000D+02
                -7.80266700D+00-2.57459049D+00 1.36696692D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000230990    0.000437723   -0.000625838
      2        6          -0.000469615    0.000362009   -0.000244984
      3        1           0.000348648    0.000151072    0.000440032
      4        1           0.000043542   -0.000464701    0.000244206
      5        1           0.000195320   -0.000245065    0.000079617
      6        6           0.000495103   -0.000084730   -0.000045150
      7        7          -0.000174067   -0.000224549    0.000167820
      8        1          -0.000628400    0.001093528   -0.000151606
      9        1          -0.000016009    0.000108671    0.000097925
     10        1           0.000021789   -0.000491348   -0.000473850
     11        8           0.000055016   -0.000223213    0.000540505
     12        1          -0.000044380   -0.000320564   -0.000213641
     13        8          -0.000154460   -0.000425600    0.000023176
     14        1           0.000117953    0.000146105   -0.000698980
     15        8           0.001329310    0.000205881    0.000222399
     16        1           0.000199198    0.000032607   -0.000067697
     17        6          -0.000007938   -0.000147624    0.000254871
     18        6          -0.000531678   -0.000042277   -0.000465997
     19        6           0.000036799    0.000099990   -0.000315031
     20        8           0.000459734   -0.000134525    0.000100458
     21        1          -0.000041346    0.000139638   -0.000118056
     22        1          -0.000160167   -0.000275012    0.000447249
     23        7          -0.000601063   -0.000026450   -0.000329403
     24        1           0.000314034   -0.000041052    0.000383741
     25       29          -0.001053734   -0.001056626    0.000802187
     26       17           0.000762206    0.000931878   -0.000144387
     27        1          -0.000040106    0.000449333    0.000006836
     28        1          -0.000224696    0.000044900    0.000083597
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001329310 RMS     0.000407648
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Aug  1 02:48:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003738317 RMS     0.000579657
 Search for a local minimum.
 Step number  20 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57966D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00067   0.00145   0.00284   0.00338   0.00364
     Eigenvalues ---    0.00514   0.01167   0.01226   0.01315   0.01365
     Eigenvalues ---    0.01461   0.02838   0.03205   0.03902   0.04136
     Eigenvalues ---    0.04281   0.04522   0.04574   0.04781   0.04813
     Eigenvalues ---    0.04854   0.04940   0.05186   0.05501   0.05660
     Eigenvalues ---    0.05772   0.06042   0.06387   0.06782   0.07270
     Eigenvalues ---    0.09217   0.10862   0.12933   0.13278   0.13369
     Eigenvalues ---    0.14313   0.14669   0.15594   0.15825   0.16062
     Eigenvalues ---    0.16834   0.17052   0.17281   0.18266   0.20289
     Eigenvalues ---    0.20539   0.20915   0.23945   0.24745   0.25973
     Eigenvalues ---    0.28337   0.29391   0.30370   0.33187   0.33891
     Eigenvalues ---    0.34768   0.35754   0.35984   0.36185   0.36229
     Eigenvalues ---    0.36310   0.36363   0.36670   0.36962   0.36995
     Eigenvalues ---    0.46455   0.47180   0.47310   0.48083   0.48231
     Eigenvalues ---    0.49508   0.53185   0.56078   0.56110   0.79914
     Eigenvalues ---    0.87261   0.91407   2.82595
 RFO step:  Lambda=-8.18834343D-04 EMin= 6.72318966D-04
 Quartic linear search produced a step of  0.16718.
 Iteration  1 RMS(Cart)=  0.09111717 RMS(Int)=  0.00242224
 Iteration  2 RMS(Cart)=  0.00490666 RMS(Int)=  0.00041091
 Iteration  3 RMS(Cart)=  0.00001987 RMS(Int)=  0.00041085
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00041085
 ITry= 1 IFail=0 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 7.48D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88496  -0.00003   0.00001  -0.00114  -0.00113   2.88383
    R2        2.04994  -0.00001  -0.00002   0.00067   0.00065   2.05059
    R3        2.05109   0.00039  -0.00001   0.00158   0.00157   2.05266
    R4        2.04989  -0.00011  -0.00001  -0.00065  -0.00066   2.04924
    R5        2.87102   0.00022  -0.00001   0.00195   0.00194   2.87296
    R6        2.78023   0.00026  -0.00005  -0.00115  -0.00120   2.77903
    R7        2.05120   0.00120   0.00000   0.00386   0.00385   2.05505
    R8        2.48366   0.00035   0.00008  -0.00118  -0.00109   2.48256
    R9        2.28654  -0.00029  -0.00004   0.00079   0.00075   2.28729
   R10        1.91193  -0.00014  -0.00001   0.00057   0.00056   1.91249
   R11        1.90732   0.00019   0.00002   0.00132   0.00134   1.90866
   R12        3.82824   0.00065   0.00021  -0.00746  -0.00726   3.82098
   R13        1.81222   0.00019   0.00002   0.00017   0.00019   1.81241
   R14        2.05879  -0.00072  -0.00005  -0.00192  -0.00197   2.05681
   R15        2.30515  -0.00070  -0.00004  -0.00140  -0.00145   2.30370
   R16        3.86792   0.00028  -0.00048   0.02184   0.02135   3.88928
   R17        2.05124   0.00010  -0.00009  -0.00071  -0.00080   2.05045
   R18        2.86677   0.00014  -0.00021   0.00042   0.00021   2.86698
   R19        2.87699   0.00057   0.00014   0.00255   0.00269   2.87967
   R20        2.77886   0.00098   0.00003   0.00009   0.00012   2.77898
   R21        2.45884   0.00045   0.00006   0.00258   0.00264   2.46147
   R22        2.04870   0.00005  -0.00003   0.00018   0.00015   2.04885
   R23        2.05288  -0.00034   0.00009  -0.00106  -0.00097   2.05192
   R24        1.81360  -0.00004   0.00001   0.00014   0.00015   1.81375
   R25        1.91187   0.00025   0.00000   0.00038   0.00038   1.91225
   R26        1.90831   0.00014   0.00000   0.00042   0.00043   1.90873
   R27        4.30135   0.00040   0.00014   0.00991   0.01005   4.31140
    A1        1.96216  -0.00060   0.00009  -0.00122  -0.00113   1.96103
    A2        1.93575   0.00036  -0.00007   0.00126   0.00119   1.93694
    A3        1.89765   0.00039  -0.00002   0.00496   0.00494   1.90259
    A4        1.89720  -0.00015   0.00002  -0.00265  -0.00263   1.89457
    A5        1.86884   0.00026   0.00000   0.00004   0.00003   1.86887
    A6        1.90023  -0.00025  -0.00001  -0.00250  -0.00252   1.89772
    A7        1.97439  -0.00101   0.00005   0.00346   0.00350   1.97789
    A8        1.95366   0.00017  -0.00012   0.00055   0.00043   1.95409
    A9        1.90520   0.00022   0.00001   0.00736   0.00737   1.91257
   A10        1.90327   0.00035   0.00009  -0.00901  -0.00892   1.89434
   A11        1.84466   0.00042  -0.00011  -0.00176  -0.00190   1.84275
   A12        1.87709  -0.00010   0.00009  -0.00083  -0.00076   1.87633
   A13        2.05987  -0.00018  -0.00008   0.00471   0.00462   2.06449
   A14        2.14372   0.00014   0.00008  -0.00534  -0.00526   2.13846
   A15        2.07932   0.00005   0.00000   0.00053   0.00053   2.07986
   A16        1.91927  -0.00024  -0.00013  -0.00273  -0.00287   1.91640
   A17        1.90534   0.00021   0.00006   0.00178   0.00188   1.90722
   A18        2.00241   0.00013   0.00032  -0.01195  -0.01162   1.99079
   A19        1.86004  -0.00014   0.00003  -0.00427  -0.00427   1.85577
   A20        1.86115   0.00025  -0.00020   0.00465   0.00440   1.86556
   A21        1.91013  -0.00023  -0.00011   0.01300   0.01289   1.92302
   A22        1.99204  -0.00033   0.00005  -0.00294  -0.00289   1.98915
   A23        2.00877  -0.00374   0.00032  -0.00027   0.00006   2.00883
   A24        1.83051  -0.00010   0.00057   0.00016   0.00073   1.83124
   A25        1.91133  -0.00013   0.00066  -0.00018   0.00048   1.91181
   A26        1.87954   0.00000   0.00024   0.00044   0.00068   1.88021
   A27        1.99491   0.00050  -0.00129  -0.00032  -0.00160   1.99332
   A28        1.86755  -0.00052   0.00035   0.00255   0.00290   1.87045
   A29        1.97155   0.00020  -0.00040  -0.00240  -0.00280   1.96875
   A30        2.11354  -0.00218   0.00051   0.00222   0.00273   2.11627
   A31        2.07063   0.00128  -0.00002   0.00019   0.00018   2.07080
   A32        2.09839   0.00090  -0.00047  -0.00247  -0.00294   2.09544
   A33        1.95613   0.00019   0.00026   0.00311   0.00337   1.95950
   A34        1.86310  -0.00003   0.00011   0.00345   0.00355   1.86665
   A35        1.90102  -0.00033  -0.00020  -0.00514  -0.00534   1.89568
   A36        1.90228  -0.00009   0.00028  -0.00183  -0.00155   1.90073
   A37        1.93926   0.00043  -0.00055   0.00134   0.00079   1.94005
   A38        1.89980  -0.00021   0.00013  -0.00094  -0.00081   1.89899
   A39        1.98717   0.00014  -0.00016   0.00429   0.00414   1.99131
   A40        1.92086   0.00039  -0.00019   0.00236   0.00217   1.92303
   A41        1.92549   0.00013   0.00009   0.00060   0.00069   1.92618
   A42        1.84848  -0.00022  -0.00010  -0.00251  -0.00261   1.84587
   A43        1.54284   0.00123  -0.00088   0.02812   0.02977   1.57261
   A44        1.65034  -0.00066  -0.00067   0.01564   0.01777   1.66811
   A45        2.81996  -0.00090   0.00418  -0.06297  -0.06017   2.75978
    D1        1.08587  -0.00012  -0.00034  -0.00383  -0.00417   1.08170
    D2       -3.03867  -0.00030  -0.00028  -0.01274  -0.01302  -3.05169
    D3       -0.96258  -0.00017  -0.00024  -0.00862  -0.00887  -0.97145
    D4       -1.04233   0.00024  -0.00038  -0.00046  -0.00083  -1.04315
    D5        1.11633   0.00006  -0.00032  -0.00936  -0.00969   1.10664
    D6       -3.09078   0.00019  -0.00028  -0.00524  -0.00553  -3.09630
    D7       -3.13119   0.00008  -0.00031  -0.00129  -0.00159  -3.13278
    D8       -0.97254  -0.00009  -0.00025  -0.01019  -0.01045  -0.98299
    D9        1.10354   0.00003  -0.00021  -0.00607  -0.00629   1.09725
   D10       -0.93745   0.00034   0.00013   0.07223   0.07236  -0.86509
   D11        2.22930  -0.00014   0.00019   0.07673   0.07693   2.30622
   D12       -3.12355   0.00058   0.00018   0.07591   0.07611  -3.04744
   D13        0.04320   0.00010   0.00025   0.08042   0.08067   0.12388
   D14        1.14619   0.00031   0.00010   0.08205   0.08214   1.22833
   D15       -1.97025  -0.00017   0.00016   0.08656   0.08671  -1.88354
   D16       -0.46353   0.00021   0.00063  -0.09691  -0.09627  -0.55980
   D17        1.57131   0.00002   0.00062  -0.10259  -0.10197   1.46934
   D18       -2.56102  -0.00003   0.00076  -0.09270  -0.09195  -2.65297
   D19        1.73458  -0.00072   0.00067  -0.09877  -0.09808   1.63650
   D20       -2.51377  -0.00091   0.00067  -0.10445  -0.10378  -2.61755
   D21       -0.36291  -0.00096   0.00080  -0.09455  -0.09376  -0.45667
   D22       -2.55614  -0.00010   0.00064  -0.10578  -0.10513  -2.66127
   D23       -0.52131  -0.00029   0.00063  -0.11146  -0.11083  -0.63213
   D24        1.62955  -0.00034   0.00077  -0.10156  -0.10080   1.52874
   D25       -0.01950   0.00001  -0.00001   0.02016   0.02015   0.00065
   D26        3.09789   0.00048  -0.00007   0.01574   0.01566   3.11354
   D27        2.04350   0.00019  -0.00348   0.07396   0.06978   2.11328
   D28       -1.41606  -0.00062   0.00050   0.01723   0.01845  -1.39761
   D29       -0.08588   0.00023  -0.00338   0.08170   0.07763  -0.00824
   D30        2.73775  -0.00058   0.00060   0.02497   0.02631   2.76405
   D31       -2.09140   0.00038  -0.00325   0.07782   0.07383  -2.01757
   D32        0.73222  -0.00043   0.00073   0.02109   0.02250   0.75472
   D33        0.01131  -0.00107  -0.00201  -0.03897  -0.04098  -0.02967
   D34        3.11483  -0.00109  -0.00131  -0.04084  -0.04215   3.07267
   D35       -2.92426  -0.00045  -0.00668   0.01792   0.01003  -2.91423
   D36        1.61979  -0.00164  -0.00407  -0.08727  -0.09013   1.52966
   D37        1.72874  -0.00002   0.00586   0.05192   0.05778   1.78651
   D38       -1.37418   0.00000   0.00514   0.05376   0.05890  -1.31528
   D39       -2.46104   0.00004   0.00633   0.05162   0.05795  -2.40309
   D40        0.71922   0.00005   0.00561   0.05346   0.05908   0.77830
   D41       -0.26454   0.00025   0.00517   0.05026   0.05543  -0.20911
   D42        2.91573   0.00026   0.00446   0.05210   0.05656   2.97228
   D43        0.95626  -0.00002  -0.00016   0.01500   0.01484   0.97110
   D44       -1.10209  -0.00004  -0.00063   0.01003   0.00940  -1.09269
   D45        3.08765   0.00000  -0.00063   0.01154   0.01091   3.09856
   D46       -1.09132  -0.00012  -0.00053   0.01512   0.01460  -1.07672
   D47        3.13352  -0.00015  -0.00100   0.01015   0.00916  -3.14051
   D48        1.04008  -0.00010  -0.00100   0.01166   0.01067   1.05074
   D49        3.05092   0.00002   0.00034   0.01386   0.01420   3.06513
   D50        0.99258   0.00000  -0.00012   0.00889   0.00876   1.00134
   D51       -1.10087   0.00004  -0.00012   0.01040   0.01027  -1.09060
   D52        2.63019  -0.00001  -0.00500  -0.03340  -0.03841   2.59179
   D53        0.59665  -0.00005  -0.00482  -0.03210  -0.03693   0.55972
   D54       -1.69305  -0.00036  -0.00408  -0.03182  -0.03589  -1.72895
   D55        2.55658  -0.00041  -0.00390  -0.03052  -0.03441   2.52217
   D56        0.51739   0.00003  -0.00575  -0.03197  -0.03772   0.47967
   D57       -1.51616  -0.00001  -0.00557  -0.03067  -0.03624  -1.55240
   D58        3.11523   0.00047   0.00069   0.03520   0.03589  -3.13207
   D59       -0.06409   0.00039   0.00140   0.03345   0.03485  -0.02924
         Item               Value     Threshold  Converged?
 Maximum Force            0.003738     0.000450     NO 
 RMS     Force            0.000580     0.000300     NO 
 Maximum Displacement     0.368092     0.001800     NO 
 RMS     Displacement     0.092708     0.001200     NO 
 Predicted change in Energy=-4.996202D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 02:48:14 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.479044   -1.503530   -0.313471
      2          6           0       -2.803459   -0.143271   -0.164714
      3          1           0       -4.315474   -1.625618    0.366954
      4          1           0       -2.772128   -2.309848   -0.140270
      5          1           0       -3.871545   -1.594781   -1.320228
      6          6           0       -2.204807    0.083932    1.214171
      7          7           0       -1.750620    0.060879   -1.170953
      8          1           0       -3.539905    0.645875   -0.297088
      9          1           0       -1.317490   -0.825026   -1.398559
     10          1           0       -2.167722    0.400927   -2.025665
     11          8           0       -2.955239   -0.154773    2.265704
     12          1           0       -3.838913   -0.460534    2.052440
     13          8           0       -1.080458    0.502413    1.374599
     14          1           0        2.476011    1.068391    1.398187
     15          8           0        1.108301   -0.199289   -0.857504
     16          1           0        4.696989    1.237425    0.292620
     17          6           0        2.518703    1.313098    0.338494
     18          6           0        2.208251    0.011194   -0.375911
     19          6           0        3.885728    1.898174    0.005221
     20          8           0        3.110259   -0.925904   -0.445744
     21          1           0        4.017718    2.820486    0.559676
     22          1           0        3.948322   -0.694122   -0.039376
     23          7           0        1.415488    2.241197    0.048433
     24          1           0        3.972329    2.112174   -1.055781
     25         29           0       -0.270262    1.302588   -0.575062
     26         17           0       -1.416379    3.230519   -0.993041
     27          1           0        1.678202    2.873871   -0.696338
     28          1           0        1.227274    2.825113    0.850826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526057   0.000000
     3  H    1.085126   2.183167   0.000000
     4  H    1.086222   2.166942   1.762772   0.000000
     5  H    1.084409   2.140772   1.744880   1.764182   0.000000
     6  C    2.545074   1.520306   2.845216   2.808299   3.466882
     7  N    2.483969   1.470600   3.433353   2.779593   2.694776
     8  H    2.150329   1.087486   2.490410   3.057838   2.485425
     9  H    2.511991   2.048235   3.570140   2.429807   2.668681
    10  H    2.877174   2.040454   3.800573   3.356832   2.717261
    11  O    2.957306   2.435180   2.760231   3.235211   3.971416
    12  H    2.610532   2.467508   2.103662   3.060387   3.558436
    13  O    3.553393   2.398984   4.001149   3.614608   4.410270
    14  H    6.708743   5.637694   7.378713   6.428244   7.400928
    15  O    4.800078   3.973029   5.740301   4.475111   5.192338
    16  H    8.644518   7.640170   9.456587   8.279991   9.167467
    17  C    6.658184   5.540725   7.439277   6.430229   7.214041
    18  C    5.885882   5.018535   6.766830   5.499722   6.358837
    19  C    8.118683   6.995827   8.933514   7.877542   8.610042
    20  O    6.615894   5.971897   7.502772   6.050710   7.068076
    21  H    8.698330   7.472419   9.447067   8.538868   9.234127
    22  H    7.476364   6.775373   8.326050   6.912684   7.975091
    23  N    6.173362   4.850839   6.920813   6.187387   6.673881
    24  H    8.315485   7.196689   9.202334   8.116658   8.679735
    25  Cu   4.270716   2.945502   5.081883   4.415663   4.681801
    26  Cl   5.208418   3.740665   5.816907   5.767230   5.423874
    27  H    6.775353   5.428725   7.569686   6.854604   7.152467
    28  H    6.499397   5.107781   7.124970   6.583716   7.088504
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.428093   0.000000
     8  H    2.093364   2.075429   0.000000
     9  H    2.905149   1.012044   2.883733   0.000000
    10  H    3.255518   1.010019   2.220555   1.618369   0.000000
    11  O    1.313716   3.648044   2.747867   4.069187   4.398276
    12  H    1.915578   3.875965   2.614159   4.289501   4.490650
    13  O    1.210382   2.669064   2.977247   3.083615   3.571308
    14  H    4.786761   5.047769   6.264481   5.079120   5.807971
    15  O    3.917746   2.887795   4.757540   2.562956   3.529473
    16  H    7.057946   6.715502   8.279138   6.579342   7.293726
    17  C    4.958750   4.698254   6.128285   4.722848   5.327652
    18  C    4.691346   4.038219   5.783626   3.765092   4.692836
    19  C    6.468976   6.043794   7.536556   6.038202   6.558239
    20  O    5.659064   5.012764   6.835003   4.530230   5.666896
    21  H    6.829122   6.624517   7.910793   6.751954   7.127266
    22  H    6.327538   5.859046   7.611540   5.439970   6.523071
    23  N    4.372560   4.032980   5.217314   4.354845   4.530770
    24  H    6.886469   6.080561   7.691509   6.060266   6.447423
    25  Cu   2.903265   2.021976   3.346507   2.510294   2.552958
    26  Cl   3.923572   3.192176   3.416738   4.076968   3.104420
    27  H    5.148938   4.460381   5.687883   4.811353   4.761690
    28  H    4.407411   4.538329   5.365891   4.985887   5.067236
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959089   0.000000
    13  O    2.177330   2.999302   0.000000
    14  H    5.634465   6.530232   3.601300   0.000000
    15  O    5.125306   5.745516   3.203956   2.926737   0.000000
    16  H    8.024206   8.879283   5.923666   2.486684   4.033066
    17  C    5.986052   6.819286   3.832060   1.088418   2.388924
    18  C    5.802353   6.533575   3.757817   2.082495   1.219067
    19  C    7.491542   8.332148   5.337260   2.148533   3.585770
    20  O    6.688562   7.399222   4.787050   2.789188   2.169182
    21  H    7.770768   8.644078   5.659414   2.479879   4.426302
    22  H    7.298181   8.066677   5.359071   2.709380   2.996650
    23  N    5.455293   6.238921   3.318409   2.078946   2.621270
    24  H    8.010150   8.791778   5.833415   3.057844   3.685761
    25  Cu   4.171685   4.769449   2.257848   3.389775   2.058116
    26  Cl   4.944462   5.363534   3.627827   5.054055   4.260981
    27  H    6.278149   7.008038   4.186024   2.878071   3.129708
    28  H    5.326820   6.156752   3.315856   2.223740   3.475565
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.180083   0.000000
    18  C    2.853839   1.517138   0.000000
    19  C    1.085050   1.523858   2.553406   0.000000
    20  O    2.782604   2.445015   1.302554   2.963130   0.000000
    21  H    1.743219   2.137332   3.470103   1.084206   3.983691
    22  H    2.097998   2.493096   1.907504   2.593435   0.959795
    23  N    3.440267   1.470573   2.404465   2.494317   3.625878
    24  H    1.763095   2.166923   2.826360   1.085827   3.216400
    25  Cu   5.042887   2.934794   2.801854   4.238361   4.051027
    26  Cl   6.557334   4.575408   4.887007   5.557338   6.169751
    27  H    3.573384   2.052640   2.928915   2.513432   4.068399
    28  H    3.856330   2.053403   3.222630   2.939668   4.392819
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.565971   0.000000
    23  N    2.714506   3.878022   0.000000
    24  H    1.764502   2.984787   2.788076   0.000000
    25  Cu   4.688114   4.697899   2.027680   4.345814   0.000000
    26  Cl   5.666433   6.715079   3.175358   5.503890   2.281492
    27  H    2.655891   4.279674   1.011918   2.443849   2.506022
    28  H    2.805596   4.536692   1.010058   3.417421   2.567850
                   26         27         28
    26  Cl   0.000000
    27  H    3.129163   0.000000
    28  H    3.248553   1.612276   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.18D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.613392    1.500831   -0.893096
      2          6           0        2.706342    0.388230   -0.375187
      3          1           0        4.515625    1.607665   -0.299749
      4          1           0        3.092294    2.453830   -0.904312
      5          1           0        3.923673    1.261677   -1.904271
      6          6           0        2.202132    0.631601    1.038274
      7          7           0        1.547515    0.169615   -1.253817
      8          1           0        3.263270   -0.544735   -0.330079
      9          1           0        1.273086    1.043976   -1.683254
     10          1           0        1.813065   -0.446513   -2.008807
     11          8           0        3.076084    0.956784    1.963645
     12          1           0        3.979021    1.011206    1.644908
     13          8           0        1.037638    0.507565    1.344205
     14          1           0       -2.544532    0.715989    1.650765
     15          8           0       -1.168732    1.086253   -0.905769
     16          1           0       -4.847326    0.749319    0.712884
     17          6           0       -2.728630    0.236067    0.691371
     18          6           0       -2.240633    1.232116   -0.343738
     19          6           0       -4.206701   -0.115100    0.572488
     20          8           0       -2.949318    2.290673   -0.615528
     21          1           0       -4.462098   -0.827290    1.349057
     22          1           0       -3.776111    2.343693   -0.130956
     23          7           0       -1.854026   -0.943023    0.605346
     24          1           0       -4.427961   -0.557116   -0.394304
     25         29           0       -0.083111   -0.555008   -0.302835
     26         17           0        0.630667   -2.721516   -0.258460
     27          1           0       -2.298970   -1.668536    0.057958
     28          1           0       -1.709378   -1.340964    1.522373
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7311974      0.3454680      0.2885786
 Leave Link  202 at Sun Aug  1 02:48:14 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.1502998844 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    293.554 Ang**2
 GePol: Cavity volume                                =    304.241 Ang**3
 Leave Link  301 at Sun Aug  1 02:48:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 02:48:15 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 02:48:15 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999878    0.014157    0.000402    0.006618 Ang=   1.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05352085446    
 Leave Link  401 at Sun Aug  1 02:48:18 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.51D-15 for   1904   1019.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2175.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.32D-11 for   1946   1937.
 E= -2747.57709416498    
 DIIS: error= 3.65D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57709416498     IErMin= 1 ErrMin= 3.65D-03
 ErrMax= 3.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-02 BMatP= 5.10D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.65D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.97D-03 MaxDP=1.79D-01              OVMax= 1.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.96D-03    CP:  1.00D+00
 E= -2747.58902810716     Delta-E=       -0.011933942180 Rises=F Damp=F
 DIIS: error= 4.03D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58902810716     IErMin= 2 ErrMin= 4.03D-04
 ErrMax= 4.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 5.10D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
 Coeff-Com: -0.636D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.633D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=2.71D-02 DE=-1.19D-02 OVMax= 6.52D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  1.00D+00  1.08D+00
 E= -2747.58940232413     Delta-E=       -0.000374216970 Rises=F Damp=F
 DIIS: error= 3.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58940232413     IErMin= 3 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 1.04D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
 Coeff-Com: -0.424D-01 0.492D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.422D-01 0.490D+00 0.552D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=2.93D-02 DE=-3.74D-04 OVMax= 3.48D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  1.00D+00  1.09D+00  6.44D-01
 E= -2747.58951781808     Delta-E=       -0.000115493955 Rises=F Damp=F
 DIIS: error= 9.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58951781808     IErMin= 4 ErrMin= 9.72D-05
 ErrMax= 9.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 6.63D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02-0.679D-01 0.216D+00 0.853D+00
 Coeff:     -0.112D-02-0.679D-01 0.216D+00 0.853D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.52D-02 DE=-1.15D-04 OVMax= 1.50D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.19D-05    CP:  1.00D+00  1.09D+00  8.60D-01  8.18D-01
 E= -2747.58953566941     Delta-E=       -0.000017851327 Rises=F Damp=F
 DIIS: error= 7.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58953566941     IErMin= 5 ErrMin= 7.11D-05
 ErrMax= 7.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 7.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.525D-01 0.816D-01 0.410D+00 0.560D+00
 Coeff:      0.111D-02-0.525D-01 0.816D-01 0.410D+00 0.560D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=5.48D-03 DE=-1.79D-05 OVMax= 4.95D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.74D-05    CP:  1.00D+00  1.09D+00  8.11D-01  9.59D-01  6.58D-01
 E= -2747.58953824373     Delta-E=       -0.000002574317 Rises=F Damp=F
 DIIS: error= 6.20D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58953824373     IErMin= 6 ErrMin= 6.20D-05
 ErrMax= 6.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 7.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-03-0.841D-02-0.811D-02 0.405D-02 0.219D+00 0.793D+00
 Coeff:      0.638D-03-0.841D-02-0.811D-02 0.405D-02 0.219D+00 0.793D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.17D-05 MaxDP=7.32D-03 DE=-2.57D-06 OVMax= 5.97D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.00D+00  1.09D+00  8.44D-01  9.08D-01  8.21D-01
                    CP:  1.64D+00
 E= -2747.58954036789     Delta-E=       -0.000002124161 Rises=F Damp=F
 DIIS: error= 5.83D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58954036789     IErMin= 7 ErrMin= 5.83D-05
 ErrMax= 5.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03 0.211D-01-0.424D-01-0.191D+00-0.158D+00 0.352D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.243D-03 0.211D-01-0.424D-01-0.191D+00-0.158D+00 0.352D+00
 Coeff:      0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=6.31D-03 DE=-2.12D-06 OVMax= 8.90D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.87D-06    CP:  1.00D+00  1.09D+00  8.37D-01  9.41D-01  8.23D-01
                    CP:  2.88D+00  2.01D+00
 E= -2747.58954293913     Delta-E=       -0.000002571243 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58954293913     IErMin= 8 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-03 0.102D-01-0.296D-02-0.381D-01-0.171D+00-0.467D+00
 Coeff-Com:  0.190D+00 0.148D+01
 Coeff:     -0.485D-03 0.102D-01-0.296D-02-0.381D-01-0.171D+00-0.467D+00
 Coeff:      0.190D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.42D-02 DE=-2.57D-06 OVMax= 1.29D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.88D-05    CP:  9.99D-01  1.09D+00  8.56D-01  9.18D-01  9.06D-01
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.58954592368     Delta-E=       -0.000002984545 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58954592368     IErMin= 9 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 7.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-04-0.189D-01 0.431D-01 0.191D+00 0.114D+00-0.538D+00
 Coeff-Com: -0.104D+01 0.481D+00 0.177D+01
 Coeff:      0.756D-04-0.189D-01 0.431D-01 0.191D+00 0.114D+00-0.538D+00
 Coeff:     -0.104D+01 0.481D+00 0.177D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.20D-02 DE=-2.98D-06 OVMax= 2.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.33D-05    CP:  9.98D-01  1.09D+00  8.73D-01  9.03D-01  9.31D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00
 E= -2747.58954876100     Delta-E=       -0.000002837317 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58954876100     IErMin=10 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 4.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.121D-01 0.167D-01 0.876D-01 0.127D+00 0.220D-01
 Coeff-Com: -0.479D+00-0.546D+00 0.676D+00 0.111D+01
 Coeff:      0.264D-03-0.121D-01 0.167D-01 0.876D-01 0.127D+00 0.220D-01
 Coeff:     -0.479D+00-0.546D+00 0.676D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.47D-05 MaxDP=1.34D-02 DE=-2.84D-06 OVMax= 1.15D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.89D-05    CP:  9.97D-01  1.10D+00  8.86D-01  8.91D-01  9.39D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.58954933030     Delta-E=       -0.000000569300 Rises=F Damp=F
 DIIS: error= 2.20D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58954933030     IErMin=11 ErrMin= 2.20D-06
 ErrMax= 2.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-04-0.296D-03-0.185D-02-0.542D-02 0.156D-01 0.744D-01
 Coeff-Com:  0.365D-01-0.199D+00-0.835D-01 0.261D+00 0.903D+00
 Coeff:      0.517D-04-0.296D-03-0.185D-02-0.542D-02 0.156D-01 0.744D-01
 Coeff:      0.365D-01-0.199D+00-0.835D-01 0.261D+00 0.903D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.78D-03 DE=-5.69D-07 OVMax= 1.77D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  9.97D-01  1.10D+00  8.89D-01  8.85D-01  9.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.17D+00
 E= -2747.58954935125     Delta-E=       -0.000000020952 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58954935125     IErMin=12 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04 0.192D-02-0.371D-02-0.175D-01-0.131D-01 0.306D-01
 Coeff-Com:  0.101D+00-0.680D-02-0.153D+00-0.616D-01 0.442D+00 0.680D+00
 Coeff:     -0.196D-04 0.192D-02-0.371D-02-0.175D-01-0.131D-01 0.306D-01
 Coeff:      0.101D+00-0.680D-02-0.153D+00-0.616D-01 0.442D+00 0.680D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.91D-06 MaxDP=6.84D-04 DE=-2.10D-08 OVMax= 3.84D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  9.97D-01  1.10D+00  8.91D-01  8.83D-01  9.56D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.21D+00  1.34D+00
 E= -2747.58954935485     Delta-E=       -0.000000003606 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58954935485     IErMin=13 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 4.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.330D-03-0.241D-03-0.182D-02-0.348D-02-0.881D-02
 Coeff-Com:  0.111D-01 0.275D-01-0.847D-02-0.492D-01-0.694D-01 0.101D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.108D-04 0.330D-03-0.241D-03-0.182D-02-0.348D-02-0.881D-02
 Coeff:      0.111D-01 0.275D-01-0.847D-02-0.492D-01-0.694D-01 0.101D+00
 Coeff:      0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.61D-04 DE=-3.61D-09 OVMax= 3.30D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.97D-01  1.10D+00  8.91D-01  8.82D-01  9.58D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.22D+00  1.50D+00  1.16D+00
 E= -2747.58954935702     Delta-E=       -0.000000002169 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58954935702     IErMin=14 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.863D-05-0.112D-02 0.232D-02 0.106D-01 0.734D-02-0.238D-01
 Coeff-Com: -0.601D-01 0.143D-01 0.956D-01 0.210D-01-0.307D+00-0.394D+00
 Coeff-Com:  0.371D+00 0.126D+01
 Coeff:      0.863D-05-0.112D-02 0.232D-02 0.106D-01 0.734D-02-0.238D-01
 Coeff:     -0.601D-01 0.143D-01 0.956D-01 0.210D-01-0.307D+00-0.394D+00
 Coeff:      0.371D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.93D-04 DE=-2.17D-09 OVMax= 5.01D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  9.97D-01  1.10D+00  8.92D-01  8.80D-01  9.62D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.23D+00  1.62D+00  1.56D+00  2.19D+00
 E= -2747.58954935991     Delta-E=       -0.000000002887 Rises=F Damp=F
 DIIS: error= 9.61D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58954935991     IErMin=15 ErrMin= 9.61D-07
 ErrMax= 9.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 9.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.482D-03 0.563D-03 0.344D-02 0.373D-02 0.660D-02
 Coeff-Com: -0.216D-01-0.218D-01 0.223D-01 0.471D-01 0.104D-01-0.162D+00
 Coeff-Com: -0.885D+00 0.237D+00 0.176D+01
 Coeff:      0.112D-04-0.482D-03 0.563D-03 0.344D-02 0.373D-02 0.660D-02
 Coeff:     -0.216D-01-0.218D-01 0.223D-01 0.471D-01 0.104D-01-0.162D+00
 Coeff:     -0.885D+00 0.237D+00 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=3.81D-04 DE=-2.89D-09 OVMax= 7.85D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.66D-07    CP:  9.97D-01  1.10D+00  8.94D-01  8.79D-01  9.67D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.25D+00  1.77D+00  1.98D+00  3.00D+00  2.47D+00
 E= -2747.58954936274     Delta-E=       -0.000000002829 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58954936274     IErMin=16 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 5.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.477D-03-0.114D-02-0.476D-02-0.350D-02 0.168D-01
 Coeff-Com:  0.249D-01-0.135D-01-0.467D-01 0.331D-02 0.172D+00 0.162D+00
 Coeff-Com: -0.506D+00-0.592D+00 0.602D+00 0.119D+01
 Coeff:     -0.156D-05 0.477D-03-0.114D-02-0.476D-02-0.350D-02 0.168D-01
 Coeff:      0.249D-01-0.135D-01-0.467D-01 0.331D-02 0.172D+00 0.162D+00
 Coeff:     -0.506D+00-0.592D+00 0.602D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.28D-04 DE=-2.83D-09 OVMax= 5.13D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  9.97D-01  1.10D+00  8.94D-01  8.79D-01  9.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.27D+00  1.85D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2747.58954936360     Delta-E=       -0.000000000858 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58954936360     IErMin=17 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-05 0.238D-03-0.423D-03-0.200D-02-0.190D-02 0.238D-02
 Coeff-Com:  0.108D-01 0.284D-02-0.165D-01-0.109D-01 0.364D-01 0.822D-01
 Coeff-Com:  0.121D+00-0.196D+00-0.346D+00 0.261D+00 0.106D+01
 Coeff:     -0.330D-05 0.238D-03-0.423D-03-0.200D-02-0.190D-02 0.238D-02
 Coeff:      0.108D-01 0.284D-02-0.165D-01-0.109D-01 0.364D-01 0.822D-01
 Coeff:      0.121D+00-0.196D+00-0.346D+00 0.261D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.05D-07 MaxDP=7.73D-05 DE=-8.58D-10 OVMax= 1.77D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.27D-08    CP:  9.97D-01  1.10D+00  8.95D-01  8.79D-01  9.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.27D+00  1.89D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.63D+00
 E= -2747.58954936372     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 9.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58954936372     IErMin=18 ErrMin= 9.36D-08
 ErrMax= 9.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 4.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.193D-03 0.424D-03 0.186D-02 0.131D-02-0.505D-02
 Coeff-Com: -0.102D-01 0.371D-02 0.172D-01 0.135D-02-0.586D-01-0.639D-01
 Coeff-Com:  0.127D+00 0.222D+00-0.114D+00-0.426D+00-0.219D+00 0.152D+01
 Coeff:      0.116D-05-0.193D-03 0.424D-03 0.186D-02 0.131D-02-0.505D-02
 Coeff:     -0.102D-01 0.371D-02 0.172D-01 0.135D-02-0.586D-01-0.639D-01
 Coeff:      0.127D+00 0.222D+00-0.114D+00-0.426D+00-0.219D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=4.19D-05 DE=-1.20D-10 OVMax= 7.01D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.42D-08    CP:  9.97D-01  1.10D+00  8.95D-01  8.79D-01  9.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.28D+00  1.92D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  1.92D+00  1.77D+00
 E= -2747.58954936369     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 7.39D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58954936372     IErMin=19 ErrMin= 7.39D-08
 ErrMax= 7.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 1.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-06-0.119D-04 0.116D-04 0.694D-04 0.870D-04 0.420D-03
 Coeff-Com: -0.449D-03-0.871D-03 0.264D-03 0.151D-02 0.217D-02-0.462D-02
 Coeff-Com: -0.427D-01 0.385D-02 0.819D-01 0.163D-01-0.169D+00-0.255D+00
 Coeff-Com:  0.137D+01
 Coeff:      0.354D-06-0.119D-04 0.116D-04 0.694D-04 0.870D-04 0.420D-03
 Coeff:     -0.449D-03-0.871D-03 0.264D-03 0.151D-02 0.217D-02-0.462D-02
 Coeff:     -0.427D-01 0.385D-02 0.819D-01 0.163D-01-0.169D+00-0.255D+00
 Coeff:      0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.10D-08 MaxDP=1.21D-05 DE= 2.82D-11 OVMax= 2.77D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  9.97D-01  1.10D+00  8.95D-01  8.79D-01  9.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.28D+00  1.93D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.98D+00  1.89D+00  1.26D+00
 E= -2747.58954936376     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58954936376     IErMin=20 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-06 0.336D-04-0.763D-04-0.344D-03-0.169D-03 0.921D-03
 Coeff-Com:  0.207D-02-0.118D-02-0.312D-02 0.168D-03 0.121D-01 0.115D-01
 Coeff-Com: -0.365D-01-0.447D-01 0.418D-01 0.970D-01 0.127D-01-0.391D+00
 Coeff-Com:  0.278D+00 0.102D+01
 Coeff:     -0.104D-06 0.336D-04-0.763D-04-0.344D-03-0.169D-03 0.921D-03
 Coeff:      0.207D-02-0.118D-02-0.312D-02 0.168D-03 0.121D-01 0.115D-01
 Coeff:     -0.365D-01-0.447D-01 0.418D-01 0.970D-01 0.127D-01-0.391D+00
 Coeff:      0.278D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=2.57D-06 DE=-7.00D-11 OVMax= 1.67D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58954936394     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 5.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58954936394     IErMin=20 ErrMin= 5.06D-08
 ErrMax= 5.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D-05-0.880D-05-0.508D-04-0.382D-05-0.214D-03 0.431D-03
 Coeff-Com:  0.136D-03-0.205D-03-0.588D-03-0.142D-03 0.280D-02 0.174D-01
 Coeff-Com: -0.486D-02-0.344D-01-0.229D-02 0.767D-01 0.970D-01-0.616D+00
 Coeff-Com:  0.145D-01 0.145D+01
 Coeff:      0.583D-05-0.880D-05-0.508D-04-0.382D-05-0.214D-03 0.431D-03
 Coeff:      0.136D-03-0.205D-03-0.588D-03-0.142D-03 0.280D-02 0.174D-01
 Coeff:     -0.486D-02-0.344D-01-0.229D-02 0.767D-01 0.970D-01-0.616D+00
 Coeff:      0.145D-01 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=3.09D-06 DE=-1.76D-10 OVMax= 2.04D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00
 E= -2747.58954936390     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 4.09D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58954936394     IErMin=20 ErrMin= 4.09D-08
 ErrMax= 4.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-13 BMatP= 8.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-05 0.243D-04-0.627D-04-0.152D-03-0.338D-03 0.628D-03
 Coeff-Com:  0.420D-03-0.558D-03-0.331D-02-0.168D-02 0.178D-01 0.136D-01
 Coeff-Com: -0.241D-01-0.420D-01 0.853D-02 0.205D+00-0.202D+00-0.647D+00
 Coeff-Com:  0.588D-01 0.162D+01
 Coeff:      0.431D-05 0.243D-04-0.627D-04-0.152D-03-0.338D-03 0.628D-03
 Coeff:      0.420D-03-0.558D-03-0.331D-02-0.168D-02 0.178D-01 0.136D-01
 Coeff:     -0.241D-01-0.420D-01 0.853D-02 0.205D+00-0.202D+00-0.647D+00
 Coeff:      0.588D-01 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=2.21D-06 DE= 3.64D-11 OVMax= 2.43D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.68D+00
 E= -2747.58954936397     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.54D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58954936397     IErMin=20 ErrMin= 2.54D-08
 ErrMax= 2.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 5.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.602D-04 0.210D-03-0.266D-03 0.973D-04-0.133D-04
 Coeff-Com:  0.174D-03-0.109D-03-0.128D-02-0.922D-02 0.533D-02 0.181D-01
 Coeff-Com: -0.578D-02-0.481D-01-0.253D-01 0.377D+00-0.136D+00-0.104D+01
 Coeff-Com:  0.377D+00 0.149D+01
 Coeff:      0.120D-04-0.602D-04 0.210D-03-0.266D-03 0.973D-04-0.133D-04
 Coeff:      0.174D-03-0.109D-03-0.128D-02-0.922D-02 0.533D-02 0.181D-01
 Coeff:     -0.578D-02-0.481D-01-0.253D-01 0.377D+00-0.136D+00-0.104D+01
 Coeff:      0.377D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=1.58D-06 DE=-7.46D-11 OVMax= 2.36D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.08D-09    CP:  1.00D+00  1.97D+00  2.10D+00
 E= -2747.58954936401     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58954936401     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 2.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-05 0.764D-04 0.309D-04-0.171D-03-0.116D-03 0.242D-03
 Coeff-Com:  0.103D-02 0.344D-03-0.894D-02-0.419D-02 0.125D-01 0.167D-01
 Coeff-Com: -0.828D-02-0.904D-01 0.130D+00 0.265D+00-0.170D+00-0.660D+00
 Coeff-Com:  0.204D+00 0.131D+01
 Coeff:      0.883D-05 0.764D-04 0.309D-04-0.171D-03-0.116D-03 0.242D-03
 Coeff:      0.103D-02 0.344D-03-0.894D-02-0.419D-02 0.125D-01 0.167D-01
 Coeff:     -0.828D-02-0.904D-01 0.130D+00 0.265D+00-0.170D+00-0.660D+00
 Coeff:      0.204D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=2.08D-06 DE=-4.09D-11 OVMax= 1.31D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  1.82D+00  2.66D+00  1.62D+00
 E= -2747.58954936400     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 2.96D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58954936401     IErMin=20 ErrMin= 2.96D-09
 ErrMax= 2.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 6.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-04 0.396D-04 0.465D-04-0.961D-06-0.964D-04-0.401D-04
 Coeff-Com:  0.357D-03 0.229D-02-0.130D-02-0.432D-02 0.168D-02 0.111D-01
 Coeff-Com:  0.130D-02-0.781D-01 0.478D-01 0.221D+00-0.123D+00-0.325D+00
 Coeff-Com:  0.782D-01 0.117D+01
 Coeff:     -0.532D-04 0.396D-04 0.465D-04-0.961D-06-0.964D-04-0.401D-04
 Coeff:      0.357D-03 0.229D-02-0.130D-02-0.432D-02 0.168D-02 0.111D-01
 Coeff:      0.130D-02-0.781D-01 0.478D-01 0.221D+00-0.123D+00-0.325D+00
 Coeff:      0.782D-01 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.36D-09 MaxDP=7.80D-07 DE= 1.73D-11 OVMax= 3.45D-07

 Error on total polarization charges =  0.01441
 SCF Done:  E(UBHandHLYP) =  -2747.58954936     A.U. after   25 cycles
            NFock= 25  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739171847018D+03 PE=-9.639582725229D+03 EE= 2.586671028963D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 02:51:58 2021, MaxMem=  4294967296 cpu:      3497.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14176187D+03


 **** Warning!!: The largest beta MO coefficient is  0.13814611D+03

 Leave Link  801 at Sun Aug  1 02:51:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 02:51:58 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 02:51:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 02:56:21 2021, MaxMem=  4294967296 cpu:      4180.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.77D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-03 6.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-05 5.80D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-07 4.88D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-09 5.44D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-11 4.79D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-13 3.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-15 4.11D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-16 1.44D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 03:13:51 2021, MaxMem=  4294967296 cpu:     16776.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Sun Aug  1 03:14:00 2021, MaxMem=  4294967296 cpu:       144.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 03:14:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 03:17:30 2021, MaxMem=  4294967296 cpu:      3352.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42859382D+00 2.74498694D+00-2.78200744D-01
 Polarizability= 1.77505672D+02-3.29640845D+00 1.53016716D+02
                -7.99486057D+00-2.03369200D+00 1.36739188D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000054923    0.000069802   -0.000115747
      2        6          -0.000520275   -0.000044436    0.000032229
      3        1          -0.000077386    0.000072577   -0.000077409
      4        1          -0.000290965   -0.000042214    0.000139021
      5        1           0.000005406   -0.000042374   -0.000006624
      6        6           0.000351185    0.000015396    0.000111051
      7        7           0.000114573    0.000125788   -0.000143571
      8        1           0.000091841    0.000194254   -0.000122647
      9        1           0.000218946    0.000081505    0.000010663
     10        1           0.000035879   -0.000100597    0.000042679
     11        8          -0.000031787   -0.000135518    0.000077254
     12        1           0.000451948   -0.000198460    0.000055779
     13        8           0.000011580    0.000157651   -0.000380493
     14        1           0.000112249    0.000055628    0.000213199
     15        8          -0.000167299   -0.000108543   -0.000055755
     16        1          -0.000032685   -0.000146464    0.000361099
     17        6           0.000076454   -0.000069949   -0.000101844
     18        6           0.000017108   -0.000020927    0.000171575
     19        6          -0.000004127   -0.000011680   -0.000099188
     20        8          -0.000074781   -0.000054495    0.000091574
     21        1          -0.000042409    0.000037519   -0.000005376
     22        1          -0.000034210    0.000272883   -0.000171583
     23        7          -0.000013849   -0.000212785   -0.000174213
     24        1           0.000141680   -0.000113827   -0.000008947
     25       29           0.000381180    0.000414298    0.000324602
     26       17          -0.000215217   -0.000169288   -0.000077982
     27        1          -0.000281912    0.000146344    0.000073266
     28        1          -0.000168205   -0.000172088   -0.000162610
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000520275 RMS     0.000169828
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 03:17:30 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002107885 RMS     0.000459555
 Search for a local minimum.
 Step number  21 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45956D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.29D-04 DEPred=-5.00D-04 R= 8.58D-01
 TightC=F SS=  1.41D+00  RLast= 4.44D-01 DXNew= 1.2577D+00 1.3322D+00
 Trust test= 8.58D-01 RLast= 4.44D-01 DXMaxT set to 1.26D+00
 ITU=  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0  1
 ITU=  0
     Eigenvalues ---    0.00000   0.00063   0.00219   0.00265   0.00318
     Eigenvalues ---    0.00364   0.00756   0.01119   0.01287   0.01449
     Eigenvalues ---    0.01840   0.02722   0.03370   0.03862   0.04037
     Eigenvalues ---    0.04384   0.04419   0.04533   0.04737   0.04799
     Eigenvalues ---    0.04847   0.04930   0.05065   0.05182   0.05671
     Eigenvalues ---    0.05744   0.05970   0.06270   0.06639   0.07104
     Eigenvalues ---    0.09263   0.10500   0.12738   0.13242   0.13285
     Eigenvalues ---    0.13781   0.14597   0.15412   0.15591   0.16268
     Eigenvalues ---    0.16509   0.16766   0.17370   0.18165   0.20099
     Eigenvalues ---    0.20270   0.20767   0.23681   0.24614   0.25548
     Eigenvalues ---    0.26977   0.29477   0.30214   0.33207   0.34202
     Eigenvalues ---    0.34496   0.35947   0.36009   0.36056   0.36139
     Eigenvalues ---    0.36292   0.36307   0.36452   0.36963   0.36968
     Eigenvalues ---    0.46727   0.47014   0.47480   0.47914   0.47986
     Eigenvalues ---    0.48686   0.53324   0.56034   0.56156   0.76540
     Eigenvalues ---    0.87449   0.91027   2.82230
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20
 RFO step:  Lambda=-7.71940298D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.29D-04 SmlDif=  1.00D-05
 RMS Error=  0.6368652218D-01 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:   -1.42705    2.42705
 Iteration  1 RMS(Cart)=  0.32699425 RMS(Int)=  0.84582662
 Iteration  2 RMS(Cart)=  0.22737559 RMS(Int)=  0.80423687
 Iteration  3 RMS(Cart)=  0.02178137 RMS(Int)=  0.80075730
 Iteration  4 RMS(Cart)=  0.02051927 RMS(Int)=  0.79749039
 New curvilinear step failed, DQL= 3.19D+00 SP=-9.07D-02.
 ITry= 1 IFail=1 DXMaxC= 2.13D+00 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.36456132 RMS(Int)=  0.79048753
 Iteration  2 RMS(Cart)=  0.29489710 RMS(Int)=  0.72122982
 Iteration  3 RMS(Cart)=  0.28428204 RMS(Int)=  0.65443433
 Iteration  4 RMS(Cart)=  0.27497766 RMS(Int)=  0.58901180
 Iteration  5 RMS(Cart)=  0.26642165 RMS(Int)=  0.52493248
 Iteration  6 RMS(Cart)=  0.19240909 RMS(Int)=  0.46248443
 Iteration  7 RMS(Cart)=  0.18220782 RMS(Int)=  0.40095007
 Iteration  8 RMS(Cart)=  0.17110447 RMS(Int)=  0.34098265
 Iteration  9 RMS(Cart)=  0.14332845 RMS(Int)=  0.28389591
 Iteration 10 RMS(Cart)=  0.10627301 RMS(Int)=  0.22890298
 Iteration 11 RMS(Cart)=  0.10330346 RMS(Int)=  0.17508881
 Iteration 12 RMS(Cart)=  0.10546877 RMS(Int)=  0.12284639
 Iteration 13 RMS(Cart)=  0.10893551 RMS(Int)=  0.07495938
 Iteration 14 RMS(Cart)=  0.09198293 RMS(Int)=  0.04445116
 Iteration 15 RMS(Cart)=  0.03233357 RMS(Int)=  0.04025364
 Iteration 16 RMS(Cart)=  0.00787629 RMS(Int)=  0.03957369
 Iteration 17 RMS(Cart)=  0.00520736 RMS(Int)=  0.03912652
 Iteration 18 RMS(Cart)=  0.00384501 RMS(Int)=  0.03878501
 Iteration 19 RMS(Cart)=  0.00362449 RMS(Int)=  0.03851286
 Iteration 20 RMS(Cart)=  0.00356591 RMS(Int)=  0.03829727
 Iteration 21 RMS(Cart)=  0.00351440 RMS(Int)=  0.03813257
 Iteration 22 RMS(Cart)=  0.00345700 RMS(Int)=  0.03801539
 Iteration 23 RMS(Cart)=  0.00339526 RMS(Int)=  0.03794307
 Iteration 24 RMS(Cart)=  0.00333077 RMS(Int)=  0.03791304
 Iteration 25 RMS(Cart)=  0.00326438 RMS(Int)=  0.03792271
 Iteration 26 RMS(Cart)=  0.00319653 RMS(Int)=  0.03796941
 Iteration 27 RMS(Cart)=  0.00312750 RMS(Int)=  0.03805037
 Iteration 28 RMS(Cart)=  0.00305749 RMS(Int)=  0.03816279
 Iteration 29 RMS(Cart)=  0.00298668 RMS(Int)=  0.03830384
 Iteration 30 RMS(Cart)=  0.00291524 RMS(Int)=  0.03847074
 Iteration 31 RMS(Cart)=  0.00244631 RMS(Int)=  0.03863255
 Iteration 32 RMS(Cart)=  0.00218412 RMS(Int)=  0.03874295
 Iteration 33 RMS(Cart)=  0.00139912 RMS(Int)=  0.03881632
 Iteration 34 RMS(Cart)=  0.00089565 RMS(Int)=  0.03886436
 Iteration 35 RMS(Cart)=  0.00057303 RMS(Int)=  0.03889554
 Iteration 36 RMS(Cart)=  0.00036662 RMS(Int)=  0.03891568
 Iteration 37 RMS(Cart)=  0.00023457 RMS(Int)=  0.03892864
 Iteration 38 RMS(Cart)=  0.00015009 RMS(Int)=  0.03893696
 Iteration 39 RMS(Cart)=  0.00009603 RMS(Int)=  0.03894230
 Iteration 40 RMS(Cart)=  0.00006145 RMS(Int)=  0.03894572
 Iteration 41 RMS(Cart)=  0.00003932 RMS(Int)=  0.03894791
 Iteration 42 RMS(Cart)=  0.00002516 RMS(Int)=  0.03894931
 Iteration 43 RMS(Cart)=  0.00001610 RMS(Int)=  0.03895021
 Iteration 44 RMS(Cart)=  0.00001030 RMS(Int)=  0.03895079
 Iteration 45 RMS(Cart)=  0.00000659 RMS(Int)=  0.03895115
 Iteration 46 RMS(Cart)=  0.00000422 RMS(Int)=  0.03895139
 Iteration 47 RMS(Cart)=  0.00000270 RMS(Int)=  0.03895154
 Iteration 48 RMS(Cart)=  0.00000173 RMS(Int)=  0.03895164
 Iteration 49 RMS(Cart)=  0.00000111 RMS(Int)=  0.03895170
 Iteration 50 RMS(Cart)=  0.00000071 RMS(Int)=  0.03895174
 ITry= 2 IFail=0 DXMaxC= 7.91D+00 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.34855178 RMS(Int)=  0.69204195
 Iteration  2 RMS(Cart)=  0.28592161 RMS(Int)=  0.62352043
 Iteration  3 RMS(Cart)=  0.28251063 RMS(Int)=  0.55703199
 Iteration  4 RMS(Cart)=  0.27531293 RMS(Int)=  0.49210000
 Iteration  5 RMS(Cart)=  0.22193039 RMS(Int)=  0.42874851
 Iteration  6 RMS(Cart)=  0.18927171 RMS(Int)=  0.36710394
 Iteration  7 RMS(Cart)=  0.17671908 RMS(Int)=  0.30652947
 Iteration  8 RMS(Cart)=  0.15751234 RMS(Int)=  0.24878872
 Iteration  9 RMS(Cart)=  0.11242331 RMS(Int)=  0.19364475
 Iteration 10 RMS(Cart)=  0.10603564 RMS(Int)=  0.14002272
 Iteration 11 RMS(Cart)=  0.10580086 RMS(Int)=  0.08890717
 Iteration 12 RMS(Cart)=  0.10828683 RMS(Int)=  0.04787031
 Iteration 13 RMS(Cart)=  0.05621342 RMS(Int)=  0.03727252
 Iteration 14 RMS(Cart)=  0.00683578 RMS(Int)=  0.03678413
 Iteration 15 RMS(Cart)=  0.00410669 RMS(Int)=  0.03653521
 Iteration 16 RMS(Cart)=  0.00289104 RMS(Int)=  0.03637989
 Iteration 17 RMS(Cart)=  0.00184586 RMS(Int)=  0.03627246
 Iteration 18 RMS(Cart)=  0.00138209 RMS(Int)=  0.03618451
 Iteration 19 RMS(Cart)=  0.00133304 RMS(Int)=  0.03610741
 Iteration 20 RMS(Cart)=  0.00132875 RMS(Int)=  0.03603832
 Iteration 21 RMS(Cart)=  0.00132491 RMS(Int)=  0.03597623
 Iteration 22 RMS(Cart)=  0.00131935 RMS(Int)=  0.03592077
 Iteration 23 RMS(Cart)=  0.00131289 RMS(Int)=  0.03587176
 Iteration 24 RMS(Cart)=  0.00130602 RMS(Int)=  0.03582909
 Iteration 25 RMS(Cart)=  0.00129892 RMS(Int)=  0.03579267
 Iteration 26 RMS(Cart)=  0.00129166 RMS(Int)=  0.03576242
 Iteration 27 RMS(Cart)=  0.00128428 RMS(Int)=  0.03573825
 Iteration 28 RMS(Cart)=  0.00127677 RMS(Int)=  0.03572007
 Iteration 29 RMS(Cart)=  0.00126916 RMS(Int)=  0.03570779
 Iteration 30 RMS(Cart)=  0.00126143 RMS(Int)=  0.03570129
 Iteration 31 RMS(Cart)=  0.00125361 RMS(Int)=  0.03570049
 Iteration 32 RMS(Cart)=  0.00124568 RMS(Int)=  0.03570527
 Iteration 33 RMS(Cart)=  0.00123765 RMS(Int)=  0.03571552
 Iteration 34 RMS(Cart)=  0.00122953 RMS(Int)=  0.03573112
 Iteration 35 RMS(Cart)=  0.00122131 RMS(Int)=  0.03575195
 Iteration 36 RMS(Cart)=  0.00121301 RMS(Int)=  0.03577791
 Iteration 37 RMS(Cart)=  0.00120462 RMS(Int)=  0.03580885
 Iteration 38 RMS(Cart)=  0.00119616 RMS(Int)=  0.03584465
 Iteration 39 RMS(Cart)=  0.00118761 RMS(Int)=  0.03588519
 Iteration 40 RMS(Cart)=  0.00117899 RMS(Int)=  0.03593034
 Iteration 41 RMS(Cart)=  0.00117030 RMS(Int)=  0.03597996
 Iteration 42 RMS(Cart)=  0.00116154 RMS(Int)=  0.03603392
 Iteration 43 RMS(Cart)=  0.00115272 RMS(Int)=  0.03609209
 Iteration 44 RMS(Cart)=  0.00114383 RMS(Int)=  0.03615433
 Iteration 45 RMS(Cart)=  0.00099720 RMS(Int)=  0.03620483
 Iteration 46 RMS(Cart)=  0.00083727 RMS(Int)=  0.03623899
 Iteration 47 RMS(Cart)=  0.00054806 RMS(Int)=  0.03626183
 Iteration 48 RMS(Cart)=  0.00035904 RMS(Int)=  0.03627700
 Iteration 49 RMS(Cart)=  0.00023543 RMS(Int)=  0.03628702
 Iteration 50 RMS(Cart)=  0.00015439 RMS(Int)=  0.03629363
 Iteration 51 RMS(Cart)=  0.00010125 RMS(Int)=  0.03629798
 Iteration 52 RMS(Cart)=  0.00006640 RMS(Int)=  0.03630084
 Iteration 53 RMS(Cart)=  0.00004355 RMS(Int)=  0.03630272
 Iteration 54 RMS(Cart)=  0.00002856 RMS(Int)=  0.03630395
 Iteration 55 RMS(Cart)=  0.00001873 RMS(Int)=  0.03630476
 Iteration 56 RMS(Cart)=  0.00001228 RMS(Int)=  0.03630529
 Iteration 57 RMS(Cart)=  0.00000806 RMS(Int)=  0.03630564
 Iteration 58 RMS(Cart)=  0.00000528 RMS(Int)=  0.03630587
 Iteration 59 RMS(Cart)=  0.00000347 RMS(Int)=  0.03630602
 Iteration 60 RMS(Cart)=  0.00000227 RMS(Int)=  0.03630612
 Iteration 61 RMS(Cart)=  0.00000149 RMS(Int)=  0.03630618
 Iteration 62 RMS(Cart)=  0.00000098 RMS(Int)=  0.03630622
 ITry= 3 IFail=0 DXMaxC= 7.54D+00 DCOld= 7.91D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.33144282 RMS(Int)=  0.59411453
 Iteration  2 RMS(Cart)=  0.27869004 RMS(Int)=  0.52593232
 Iteration  3 RMS(Cart)=  0.27995902 RMS(Int)=  0.45980016
 Iteration  4 RMS(Cart)=  0.26680093 RMS(Int)=  0.39544226
 Iteration  5 RMS(Cart)=  0.19571469 RMS(Int)=  0.33328217
 Iteration  6 RMS(Cart)=  0.18251381 RMS(Int)=  0.27223720
 Iteration  7 RMS(Cart)=  0.17071326 RMS(Int)=  0.21363380
 Iteration  8 RMS(Cart)=  0.11867098 RMS(Int)=  0.15826859
 Iteration  9 RMS(Cart)=  0.11010879 RMS(Int)=  0.10495103
 Iteration 10 RMS(Cart)=  0.10683758 RMS(Int)=  0.05636419
 Iteration 11 RMS(Cart)=  0.08146827 RMS(Int)=  0.03325847
 Iteration 12 RMS(Cart)=  0.01961077 RMS(Int)=  0.03255391
 Iteration 13 RMS(Cart)=  0.00424195 RMS(Int)=  0.03241846
 Iteration 14 RMS(Cart)=  0.00274695 RMS(Int)=  0.03234260
 Iteration 15 RMS(Cart)=  0.00190279 RMS(Int)=  0.03229836
 Iteration 16 RMS(Cart)=  0.00127138 RMS(Int)=  0.03227169
 Iteration 17 RMS(Cart)=  0.00085058 RMS(Int)=  0.03225516
 Iteration 18 RMS(Cart)=  0.00056826 RMS(Int)=  0.03224470
 Iteration 19 RMS(Cart)=  0.00037965 RMS(Int)=  0.03223797
 Iteration 20 RMS(Cart)=  0.00024618 RMS(Int)=  0.03223346
 Iteration 21 RMS(Cart)=  0.00015342 RMS(Int)=  0.03222973
 Iteration 22 RMS(Cart)=  0.00014253 RMS(Int)=  0.03222629
 Iteration 23 RMS(Cart)=  0.00014234 RMS(Int)=  0.03222301
 Iteration 24 RMS(Cart)=  0.00014264 RMS(Int)=  0.03221984
 Iteration 25 RMS(Cart)=  0.00014276 RMS(Int)=  0.03221675
 Iteration 26 RMS(Cart)=  0.00014277 RMS(Int)=  0.03221374
 Iteration 27 RMS(Cart)=  0.00014274 RMS(Int)=  0.03221081
 Iteration 28 RMS(Cart)=  0.00014270 RMS(Int)=  0.03220796
 Iteration 29 RMS(Cart)=  0.00014266 RMS(Int)=  0.03220519
 Iteration 30 RMS(Cart)=  0.00014261 RMS(Int)=  0.03220250
 Iteration 31 RMS(Cart)=  0.00014256 RMS(Int)=  0.03219988
 Iteration 32 RMS(Cart)=  0.00014251 RMS(Int)=  0.03219735
 Iteration 33 RMS(Cart)=  0.00014246 RMS(Int)=  0.03219489
 Iteration 34 RMS(Cart)=  0.00014241 RMS(Int)=  0.03219251
 Iteration 35 RMS(Cart)=  0.00014236 RMS(Int)=  0.03219021
 Iteration 36 RMS(Cart)=  0.00014231 RMS(Int)=  0.03218798
 Iteration 37 RMS(Cart)=  0.00014226 RMS(Int)=  0.03218584
 Iteration 38 RMS(Cart)=  0.00014221 RMS(Int)=  0.03218377
 Iteration 39 RMS(Cart)=  0.00014216 RMS(Int)=  0.03218178
 Iteration 40 RMS(Cart)=  0.00014211 RMS(Int)=  0.03217986
 Iteration 41 RMS(Cart)=  0.00014206 RMS(Int)=  0.03217803
 Iteration 42 RMS(Cart)=  0.00014201 RMS(Int)=  0.03217627
 Iteration 43 RMS(Cart)=  0.00014196 RMS(Int)=  0.03217459
 Iteration 44 RMS(Cart)=  0.00014191 RMS(Int)=  0.03217299
 Iteration 45 RMS(Cart)=  0.00014186 RMS(Int)=  0.03217147
 Iteration 46 RMS(Cart)=  0.00014181 RMS(Int)=  0.03217002
 Iteration 47 RMS(Cart)=  0.00014176 RMS(Int)=  0.03216865
 Iteration 48 RMS(Cart)=  0.00014170 RMS(Int)=  0.03216735
 Iteration 49 RMS(Cart)=  0.00014165 RMS(Int)=  0.03216614
 Iteration 50 RMS(Cart)=  0.00014160 RMS(Int)=  0.03216500
 Iteration 51 RMS(Cart)=  0.00014155 RMS(Int)=  0.03216394
 Iteration 52 RMS(Cart)=  0.00014149 RMS(Int)=  0.03216295
 Iteration 53 RMS(Cart)=  0.00014144 RMS(Int)=  0.03216204
 Iteration 54 RMS(Cart)=  0.00014139 RMS(Int)=  0.03216121
 Iteration 55 RMS(Cart)=  0.00014134 RMS(Int)=  0.03216046
 Iteration 56 RMS(Cart)=  0.00014128 RMS(Int)=  0.03215978
 Iteration 57 RMS(Cart)=  0.00014123 RMS(Int)=  0.03215918
 Iteration 58 RMS(Cart)=  0.00014118 RMS(Int)=  0.03215865
 Iteration 59 RMS(Cart)=  0.00014112 RMS(Int)=  0.03215820
 Iteration 60 RMS(Cart)=  0.00014107 RMS(Int)=  0.03215783
 Iteration 61 RMS(Cart)=  0.00014101 RMS(Int)=  0.03215753
 Iteration 62 RMS(Cart)=  0.00014096 RMS(Int)=  0.03215731
 Iteration 63 RMS(Cart)=  0.00014090 RMS(Int)=  0.03215717
 Iteration 64 RMS(Cart)=  0.00014085 RMS(Int)=  0.03215710
 Iteration 65 RMS(Cart)=  0.00014080 RMS(Int)=  0.03215710
 Iteration 66 RMS(Cart)=  0.00014074 RMS(Int)=  0.03215719
 Iteration 67 RMS(Cart)=  0.00014068 RMS(Int)=  0.03215735
 Iteration 68 RMS(Cart)=  0.00014063 RMS(Int)=  0.03215758
 Iteration 69 RMS(Cart)=  0.00014057 RMS(Int)=  0.03215789
 Iteration 70 RMS(Cart)=  0.00014052 RMS(Int)=  0.03215827
 Iteration 71 RMS(Cart)=  0.00014046 RMS(Int)=  0.03215873
 Iteration 72 RMS(Cart)=  0.00014041 RMS(Int)=  0.03215927
 Iteration 73 RMS(Cart)=  0.00014035 RMS(Int)=  0.03215988
 Iteration 74 RMS(Cart)=  0.00014029 RMS(Int)=  0.03216056
 Iteration 75 RMS(Cart)=  0.00014024 RMS(Int)=  0.03216132
 Iteration 76 RMS(Cart)=  0.00014018 RMS(Int)=  0.03216215
 Iteration 77 RMS(Cart)=  0.00014012 RMS(Int)=  0.03216306
 Iteration 78 RMS(Cart)=  0.00014007 RMS(Int)=  0.03216405
 Iteration 79 RMS(Cart)=  0.00014001 RMS(Int)=  0.03216511
 Iteration 80 RMS(Cart)=  0.00013995 RMS(Int)=  0.03216624
 Iteration 81 RMS(Cart)=  0.00013989 RMS(Int)=  0.03216744
 Iteration 82 RMS(Cart)=  0.00013984 RMS(Int)=  0.03216872
 Iteration 83 RMS(Cart)=  0.00013978 RMS(Int)=  0.03217008
 Iteration 84 RMS(Cart)=  0.00013972 RMS(Int)=  0.03217151
 Iteration 85 RMS(Cart)=  0.00013966 RMS(Int)=  0.03217301
 Iteration 86 RMS(Cart)=  0.00013960 RMS(Int)=  0.03217459
 Iteration 87 RMS(Cart)=  0.00013954 RMS(Int)=  0.03217624
 Iteration 88 RMS(Cart)=  0.00013948 RMS(Int)=  0.03217796
 Iteration 89 RMS(Cart)=  0.00013943 RMS(Int)=  0.03217976
 Iteration 90 RMS(Cart)=  0.00013937 RMS(Int)=  0.03218163
 Iteration 91 RMS(Cart)=  0.00013931 RMS(Int)=  0.03218357
 Iteration 92 RMS(Cart)=  0.00013925 RMS(Int)=  0.03218558
 Iteration 93 RMS(Cart)=  0.00013919 RMS(Int)=  0.03218767
 Iteration 94 RMS(Cart)=  0.00013913 RMS(Int)=  0.03218984
 Iteration 95 RMS(Cart)=  0.00013907 RMS(Int)=  0.03219207
 Iteration 96 RMS(Cart)=  0.00013901 RMS(Int)=  0.03219438
 Iteration 97 RMS(Cart)=  0.00013895 RMS(Int)=  0.03219676
 Iteration 98 RMS(Cart)=  0.00013889 RMS(Int)=  0.03219921
 Iteration 99 RMS(Cart)=  0.00013883 RMS(Int)=  0.03220173
 Iteration100 RMS(Cart)=  0.00013877 RMS(Int)=  0.03220433
 New curvilinear step not converged.
 ITry= 4 IFail=1 DXMaxC= 7.24D+00 DCOld= 7.54D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.31290218 RMS(Int)=  0.49673318
 Iteration  2 RMS(Cart)=  0.27529927 RMS(Int)=  0.42889052
 Iteration  3 RMS(Cart)=  0.27789549 RMS(Int)=  0.36317830
 Iteration  4 RMS(Cart)=  0.21957471 RMS(Int)=  0.29963965
 Iteration  5 RMS(Cart)=  0.18874222 RMS(Int)=  0.23817202
 Iteration  6 RMS(Cart)=  0.18008970 RMS(Int)=  0.17858675
 Iteration  7 RMS(Cart)=  0.12591736 RMS(Int)=  0.12284222
 Iteration  8 RMS(Cart)=  0.11553471 RMS(Int)=  0.07021531
 Iteration  9 RMS(Cart)=  0.10868623 RMS(Int)=  0.03119585
 Iteration 10 RMS(Cart)=  0.03102681 RMS(Int)=  0.02778748
 Iteration 11 RMS(Cart)=  0.00294209 RMS(Int)=  0.02777637
 Iteration 12 RMS(Cart)=  0.00040796 RMS(Int)=  0.02777634
 Iteration 13 RMS(Cart)=  0.00002408 RMS(Int)=  0.02777634
 Iteration 14 RMS(Cart)=  0.00000558 RMS(Int)=  0.02777634
 Iteration 15 RMS(Cart)=  0.00000033 RMS(Int)=  0.02777634
 ITry= 5 IFail=0 DXMaxC= 6.96D+00 DCOld= 7.54D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.28855047 RMS(Int)=  0.39967056
 Iteration  2 RMS(Cart)=  0.27821835 RMS(Int)=  0.33240020
 Iteration  3 RMS(Cart)=  0.26036085 RMS(Int)=  0.26719521
 Iteration  4 RMS(Cart)=  0.19510890 RMS(Int)=  0.20476999
 Iteration  5 RMS(Cart)=  0.18356569 RMS(Int)=  0.14417815
 Iteration  6 RMS(Cart)=  0.13458564 RMS(Int)=  0.08791369
 Iteration  7 RMS(Cart)=  0.12156456 RMS(Int)=  0.03786416
 Iteration  8 RMS(Cart)=  0.05849639 RMS(Int)=  0.02290611
 Iteration  9 RMS(Cart)=  0.01422832 RMS(Int)=  0.02275402
 Iteration 10 RMS(Cart)=  0.00048301 RMS(Int)=  0.02275356
 Iteration 11 RMS(Cart)=  0.00013727 RMS(Int)=  0.02275356
 Iteration 12 RMS(Cart)=  0.00000489 RMS(Int)=  0.02275356
 Iteration 13 RMS(Cart)=  0.00000139 RMS(Int)=  0.02275356
 Iteration 14 RMS(Cart)=  0.00000005 RMS(Int)=  0.02275356
 ITry= 6 IFail=0 DXMaxC= 6.52D+00 DCOld= 6.96D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.27092489 RMS(Int)=  0.30388757
 Iteration  2 RMS(Cart)=  0.27797936 RMS(Int)=  0.23690501
 Iteration  3 RMS(Cart)=  0.21401520 RMS(Int)=  0.17278564
 Iteration  4 RMS(Cart)=  0.18597293 RMS(Int)=  0.11110991
 Iteration  5 RMS(Cart)=  0.14244349 RMS(Int)=  0.05458210
 Iteration  6 RMS(Cart)=  0.11182399 RMS(Int)=  0.01902563
 Iteration  7 RMS(Cart)=  0.01884776 RMS(Int)=  0.01733899
 Iteration  8 RMS(Cart)=  0.00071430 RMS(Int)=  0.01733804
 Iteration  9 RMS(Cart)=  0.00010021 RMS(Int)=  0.01733804
 Iteration 10 RMS(Cart)=  0.00000392 RMS(Int)=  0.01733804
 Iteration 11 RMS(Cart)=  0.00000066 RMS(Int)=  0.01733804
 ITry= 7 IFail=0 DXMaxC= 5.72D+00 DCOld= 6.52D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.26579500 RMS(Int)=  0.20958527
 Iteration  2 RMS(Cart)=  0.24798878 RMS(Int)=  0.14318151
 Iteration  3 RMS(Cart)=  0.18985586 RMS(Int)=  0.08038982
 Iteration  4 RMS(Cart)=  0.14796000 RMS(Int)=  0.02706032
 Iteration  5 RMS(Cart)=  0.06125928 RMS(Int)=  0.01200258
 Iteration  6 RMS(Cart)=  0.00569547 RMS(Int)=  0.01182255
 Iteration  7 RMS(Cart)=  0.00029590 RMS(Int)=  0.01182243
 Iteration  8 RMS(Cart)=  0.00001902 RMS(Int)=  0.01182243
 Iteration  9 RMS(Cart)=  0.00000134 RMS(Int)=  0.01182243
 Iteration 10 RMS(Cart)=  0.00000009 RMS(Int)=  0.01182243
 ITry= 8 IFail=0 DXMaxC= 4.45D+00 DCOld= 5.72D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.27206418 RMS(Int)=  0.11860687
 Iteration  2 RMS(Cart)=  0.20268251 RMS(Int)=  0.05608132
 Iteration  3 RMS(Cart)=  0.13173019 RMS(Int)=  0.01343457
 Iteration  4 RMS(Cart)=  0.03202283 RMS(Int)=  0.00659358
 Iteration  5 RMS(Cart)=  0.00168072 RMS(Int)=  0.00657287
 Iteration  6 RMS(Cart)=  0.00007330 RMS(Int)=  0.00657286
 Iteration  7 RMS(Cart)=  0.00000179 RMS(Int)=  0.00657286
 Iteration  8 RMS(Cart)=  0.00000012 RMS(Int)=  0.00657286
 ITry= 9 IFail=0 DXMaxC= 2.85D+00 DCOld= 4.45D+00 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88383   0.00014   0.00275  -0.05975  -0.00920   2.87463
    R2        2.05059   0.00001  -0.00158   0.05257   0.00893   2.05952
    R3        2.05266  -0.00013  -0.00380  -0.00057  -0.00392   2.04874
    R4        2.04924   0.00000   0.00160  -0.00529   0.00054   2.04977
    R5        2.87296   0.00019  -0.00471   0.01175  -0.00236   2.87060
    R6        2.77903  -0.00012   0.00290   0.00317   0.00354   2.78257
    R7        2.05505   0.00009  -0.00935   0.04242  -0.00087   2.05419
    R8        2.48256  -0.00007   0.00265  -0.10254  -0.01786   2.46471
    R9        2.28729   0.00002  -0.00182   0.03573   0.00532   2.29261
   R10        1.91249   0.00002  -0.00136   0.00511  -0.00034   1.91215
   R11        1.90866  -0.00009  -0.00325  -0.00674  -0.00459   1.90407
   R12        3.82098  -0.00023   0.01761   0.00009   0.01763   3.83861
   R13        1.81241  -0.00037  -0.00046  -0.01747  -0.00396   1.80846
   R14        2.05681   0.00018   0.00479  -0.01468   0.00185   2.05867
   R15        2.30370  -0.00028   0.00351  -0.03386  -0.00326   2.30044
   R16        3.88928  -0.00004  -0.05182   0.58721   0.06562   3.95489
   R17        2.05045   0.00016   0.00194   0.00222   0.00238   2.05283
   R18        2.86698  -0.00044  -0.00051   0.02295   0.00408   2.87106
   R19        2.87967  -0.00008  -0.00652   0.00340  -0.00584   2.87384
   R20        2.77898   0.00025  -0.00030   0.01105   0.00191   2.78089
   R21        2.46147  -0.00023  -0.00640   0.04212   0.00203   2.46350
   R22        2.04885   0.00002  -0.00037   0.00026  -0.00031   2.04854
   R23        2.05192   0.00001   0.00235  -0.00166   0.00202   2.05393
   R24        1.81375  -0.00004  -0.00036  -0.00369  -0.00110   1.81265
   R25        1.91225  -0.00003  -0.00092  -0.00566  -0.00205   1.91020
   R26        1.90873  -0.00020  -0.00103   0.00749   0.00047   1.90920
   R27        4.31140  -0.00002  -0.02439  -0.00725  -0.02584   4.28555
    A1        1.96103  -0.00014   0.00274  -0.01451  -0.00021   1.96082
    A2        1.93694   0.00033  -0.00289   0.03822   0.00472   1.94166
    A3        1.90259   0.00003  -0.01198   0.06672   0.00133   1.90392
    A4        1.89457  -0.00013   0.00639   0.03034   0.01241   1.90698
    A5        1.86887  -0.00003  -0.00008  -0.13171  -0.02647   1.84240
    A6        1.89772  -0.00008   0.00611   0.00524   0.00714   1.90486
    A7        1.97789   0.00059  -0.00849   0.19322   0.02979   2.00768
    A8        1.95409   0.00097  -0.00105   0.10046   0.01848   1.97258
    A9        1.91257  -0.00056  -0.01789  -0.01533  -0.02060   1.89197
   A10        1.89434  -0.00167   0.02166  -0.08729   0.00331   1.89765
   A11        1.84275   0.00047   0.00462  -0.19158  -0.03340   1.80935
   A12        1.87633   0.00015   0.00185  -0.02658  -0.00332   1.87301
   A13        2.06449   0.00080  -0.01122   0.02301  -0.00692   2.05758
   A14        2.13846  -0.00084   0.01277  -0.04961   0.00254   2.14101
   A15        2.07986   0.00004  -0.00129   0.01930   0.00227   2.08212
   A16        1.91640   0.00036   0.00697  -0.01648   0.00343   1.91983
   A17        1.90722   0.00073  -0.00456   0.03941   0.00308   1.91030
   A18        1.99079  -0.00175   0.02820  -0.07284   0.01346   2.00425
   A19        1.85577  -0.00023   0.01036   0.04018   0.01854   1.87432
   A20        1.86556   0.00053  -0.01069   0.11866   0.01305   1.87860
   A21        1.92302   0.00045  -0.03128  -0.10015  -0.05126   1.87176
   A22        1.98915  -0.00004   0.00702  -0.28219  -0.04942   1.93973
   A23        2.00883  -0.00211  -0.00014  -0.12219  -0.02458   1.98425
   A24        1.83124   0.00027  -0.00176   0.02057   0.00235   1.83358
   A25        1.91181  -0.00045  -0.00116   0.00171  -0.00082   1.91099
   A26        1.88021   0.00000  -0.00165   0.02807   0.00397   1.88418
   A27        1.99332   0.00027   0.00388  -0.03015  -0.00216   1.99116
   A28        1.87045  -0.00098  -0.00703   0.04121   0.00121   1.87166
   A29        1.96875   0.00084   0.00679  -0.05271  -0.00375   1.96500
   A30        2.11627  -0.00145  -0.00663   0.03734   0.00084   2.11711
   A31        2.07080   0.00093  -0.00043   0.00940   0.00145   2.07225
   A32        2.09544   0.00052   0.00715  -0.04658  -0.00217   2.09327
   A33        1.95950  -0.00039  -0.00819   0.01531  -0.00512   1.95438
   A34        1.86665   0.00008  -0.00861   0.00416  -0.00776   1.85888
   A35        1.89568   0.00010   0.01296   0.00796   0.01455   1.91023
   A36        1.90073  -0.00002   0.00376   0.01534   0.00685   1.90758
   A37        1.94005   0.00023  -0.00192  -0.03020  -0.00796   1.93209
   A38        1.89899  -0.00001   0.00196  -0.01212  -0.00045   1.89854
   A39        1.99131  -0.00039  -0.01004   0.00521  -0.00900   1.98230
   A40        1.92303   0.00053  -0.00526  -0.03162  -0.01163   1.91140
   A41        1.92618   0.00015  -0.00168  -0.04173  -0.01007   1.91611
   A42        1.84587  -0.00019   0.00633  -0.00408   0.00542   1.85129
   A43        1.57261   0.00053  -0.07226   0.13049  -0.08500   1.48761
   A44        1.66811  -0.00042  -0.04312   0.08818  -0.07359   1.59452
   A45        2.75978   0.00037   0.14605  -1.98368  -0.25683   2.50295
    D1        1.08170   0.00063   0.01011   0.22578   0.05501   1.13671
    D2       -3.05169  -0.00038   0.03161   0.33546   0.09895  -2.95274
    D3       -0.97145   0.00005   0.02152   0.35566   0.09264  -0.87881
    D4       -1.04315   0.00065   0.00201   0.16928   0.03561  -1.00754
    D5        1.10664  -0.00036   0.02351   0.27896   0.07955   1.18619
    D6       -3.09630   0.00008   0.01342   0.29917   0.07324  -3.02307
    D7       -3.13278   0.00053   0.00386   0.09670   0.02295  -3.10983
    D8       -0.98299  -0.00049   0.02536   0.20637   0.06690  -0.91609
    D9        1.09725  -0.00005   0.01526   0.22658   0.06058   1.15784
   D10       -0.86509   0.00053  -0.17563   3.27709   0.47992  -0.38517
   D11        2.30622   0.00036  -0.18671   3.56506   0.52644   2.83267
   D12       -3.04744   0.00012  -0.18472   3.07534   0.43031  -2.61713
   D13        0.12388  -0.00005  -0.19580   3.36330   0.47683   0.60070
   D14        1.22833   0.00049  -0.19936   3.24231   0.44900   1.67733
   D15       -1.88354   0.00031  -0.21044   3.53028   0.49551  -1.38803
   D16       -0.55980  -0.00040   0.23366  -0.72318   0.08903  -0.47077
   D17        1.46934  -0.00007   0.24749  -0.66150   0.11527   1.58461
   D18       -2.65297  -0.00017   0.22317  -0.81479   0.06023  -2.59275
   D19        1.63650  -0.00020   0.23805  -0.46803   0.14440   1.78090
   D20       -2.61755   0.00014   0.25188  -0.40635   0.17065  -2.44690
   D21       -0.45667   0.00003   0.22756  -0.55964   0.11560  -0.34107
   D22       -2.66127  -0.00040   0.25515  -0.74741   0.10561  -2.55566
   D23       -0.63213  -0.00006   0.26898  -0.68573   0.13186  -0.50027
   D24        1.52874  -0.00017   0.24466  -0.83902   0.07681   1.60555
   D25        0.00065   0.00020  -0.04892   1.89450   0.32996   0.33061
   D26        3.11354   0.00036  -0.03800   1.61523   0.28507  -2.88457
   D27        2.11328  -0.00056  -0.16936  -1.33259  -0.43968   1.67360
   D28       -1.39761  -0.00014  -0.04479  -3.33140  -0.70729  -2.10490
   D29       -0.00824  -0.00029  -0.18842  -1.35015  -0.46243  -0.47067
   D30        2.76405   0.00013  -0.06385  -3.34896  -0.73004   2.03402
   D31       -2.01757  -0.00054  -0.17918  -1.41179  -0.46513  -2.48270
   D32        0.75472  -0.00011  -0.05461  -3.41060  -0.73274   0.02198
   D33       -0.02967   0.00012   0.09945  -0.21839   0.05577   0.02610
   D34        3.07267   0.00007   0.10231  -0.21473   0.05937   3.13204
   D35       -2.91423   0.00075  -0.02435   1.19597   0.24409  -2.67014
   D36        1.52966   0.00028   0.21874   1.97759   0.58502   2.11468
   D37        1.78651  -0.00021  -0.14023   0.09824  -0.12058   1.66593
   D38       -1.31528  -0.00016  -0.14296   0.09325  -0.12431  -1.43959
   D39       -2.40309  -0.00043  -0.14066   0.09710  -0.12124  -2.52432
   D40        0.77830  -0.00038  -0.14339   0.09211  -0.12497   0.65334
   D41       -0.20911   0.00010  -0.13454   0.03919  -0.12670  -0.33580
   D42        2.97228   0.00014  -0.13727   0.03420  -0.13042   2.84186
   D43        0.97110  -0.00017  -0.03602   0.10710  -0.01460   0.95650
   D44       -1.09269  -0.00002  -0.02281   0.08266  -0.00628  -1.09897
   D45        3.09856  -0.00014  -0.02647   0.10643  -0.00518   3.09338
   D46       -1.07672  -0.00037  -0.03543   0.09894  -0.01565  -1.09237
   D47       -3.14051  -0.00022  -0.02223   0.07451  -0.00733   3.13535
   D48        1.05074  -0.00034  -0.02589   0.09828  -0.00623   1.04451
   D49        3.06513   0.00007  -0.03447   0.10943  -0.01259   3.05254
   D50        1.00134   0.00022  -0.02127   0.08500  -0.00427   0.99707
   D51       -1.09060   0.00010  -0.02493   0.10877  -0.00317  -1.09377
   D52        2.59179   0.00007   0.09322   0.01036   0.09531   2.68710
   D53        0.55972  -0.00011   0.08963   0.05905   0.10141   0.66113
   D54       -1.72895  -0.00009   0.08711   0.06659   0.10045  -1.62849
   D55        2.52217  -0.00027   0.08352   0.11528   0.10655   2.62872
   D56        0.47967   0.00011   0.09155   0.02203   0.09598   0.57565
   D57       -1.55240  -0.00007   0.08796   0.07073   0.10208  -1.45032
   D58       -3.13207  -0.00016  -0.08710  -0.04466  -0.09603   3.05509
   D59       -0.02924  -0.00025  -0.08459  -0.03912  -0.09241  -0.12165
         Item               Value     Threshold  Converged?
 Maximum Force            0.002108     0.000450     NO 
 RMS     Force            0.000460     0.000300     NO 
 Maximum Displacement     2.846679     0.001800     NO 
 RMS     Displacement     0.573212     0.001200     NO 
 Predicted change in Energy=-2.497380D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 03:17:31 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.225895   -1.454771   -0.151791
      2          6           0       -2.649553   -0.049636   -0.065535
      3          1           0       -3.906193   -1.674824    0.670736
      4          1           0       -2.439878   -2.201099   -0.175240
      5          1           0       -3.822882   -1.538537   -1.053539
      6          6           0       -1.749880    0.203667    1.131944
      7          7           0       -1.935262    0.355787   -1.287661
      8          1           0       -3.469653    0.649495    0.076880
      9          1           0       -1.575003   -0.460539   -1.764837
     10          1           0       -2.577244    0.812784   -1.915552
     11          8           0       -1.883334   -0.573800    2.170620
     12          1           0       -2.332516   -1.386225    1.938152
     13          8           0       -0.977979    1.138114    1.185111
     14          1           0        1.820709    1.101390    1.412823
     15          8           0        0.806693   -0.095450   -1.008719
     16          1           0        4.234176    0.873124    0.915061
     17          6           0        2.162961    1.283899    0.394813
     18          6           0        1.835146    0.010372   -0.366065
     19          6           0        3.643006    1.633052    0.411976
     20          8           0        2.643912   -1.010237   -0.305249
     21          1           0        3.787608    2.553086    0.966747
     22          1           0        3.464061   -0.822935    0.155580
     23          7           0        1.335361    2.358380   -0.176266
     24          1           0        4.016784    1.771754   -0.599158
     25         29           0       -0.380703    1.627777   -0.985031
     26         17           0       -1.337156    3.198366   -2.312224
     27          1           0        1.855595    2.837810   -0.898267
     28          1           0        1.137249    3.050757    0.532311
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521188   0.000000
     3  H    1.089853   2.182310   0.000000
     4  H    1.084149   2.164438   1.772772   0.000000
     5  H    1.084694   2.137680   1.731658   1.767229   0.000000
     6  C    2.564567   1.519055   2.896744   2.822716   3.479791
     7  N    2.496808   1.472471   3.441405   2.833687   2.684471
     8  H    2.130644   1.087028   2.438379   3.041363   2.487991
     9  H    2.513137   2.052103   3.583427   2.510852   2.592486
    10  H    2.945065   2.042439   3.826642   3.482965   2.797032
    11  O    2.823503   2.421204   2.748429   2.908763   3.884297
    12  H    2.273914   2.429351   2.041101   2.267592   3.345834
    13  O    3.682863   2.401880   4.092877   3.890765   4.502165
    14  H    5.869428   4.847025   6.407454   5.619696   6.700916
    15  O    4.340949   3.582923   5.246550   3.958367   4.849482
    16  H    7.887327   7.014185   8.533308   7.428500   8.637574
    17  C    6.069502   5.015031   6.757574   5.801405   6.774525
    18  C    5.273205   4.495158   6.072711   4.816934   5.906355
    19  C    7.552104   6.531138   8.246176   7.214362   8.242949
    20  O    5.888615   5.385257   6.655682   5.223024   6.531345
    21  H    8.154953   7.019745   8.783930   7.917575   8.873697
    22  H    6.726752   6.166292   7.437186   6.071678   7.421158
    23  N    5.945231   4.657289   6.667686   5.919567   6.524035
    24  H    7.941473   6.931253   8.732989   7.592875   8.522022
    25  Cu   4.276857   2.967637   5.106645   4.422246   4.677482
    26  Cl   5.466853   4.161671   6.264661   5.910746   5.495577
    27  H    6.693655   5.415455   7.484908   6.660666   7.170888
    28  H    6.309104   4.930490   6.912784   6.393626   6.941141
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.431459   0.000000
     8  H    2.066287   2.074269   0.000000
     9  H    2.977094   1.011866   2.865972   0.000000
    10  H    3.216020   1.007588   2.189256   1.627438   0.000000
    11  O    1.304267   3.581415   2.897689   3.949141   4.370460
    12  H    1.875418   3.687585   2.983551   3.891381   4.443711
    13  O    1.213199   2.764602   2.770445   3.407979   3.503940
    14  H    3.692413   4.685708   5.475115   4.905916   5.522985
    15  O    3.347831   2.792802   4.474439   2.525368   3.619153
    16  H    6.025292   6.571271   7.752519   6.535065   7.376413
    17  C    4.125602   4.526317   5.677138   4.656128   5.294269
    18  C    3.890219   3.896746   5.361490   3.715836   4.744888
    19  C    5.625364   5.969695   7.188157   6.029035   6.691916
    20  O    4.779592   4.878524   6.346371   4.497978   5.759944
    21  H    6.017544   6.531594   7.555353   6.730608   7.200531
    22  H    5.402997   5.711831   7.088768   5.404766   6.592612
    23  N    3.984083   3.992813   5.106127   4.352020   4.552193
    24  H    6.221739   6.156774   7.600213   6.132702   6.792182
    25  Cu   2.895569   2.031305   3.409737   2.528936   2.520888
    26  Cl   4.582669   3.080213   4.092933   3.707262   2.717750
    27  H    4.905092   4.547820   5.839342   4.837257   4.978521
    28  H    4.098902   4.473867   5.215077   4.996239   4.979761
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956995   0.000000
    13  O    2.172912   2.962116   0.000000
    14  H    4.135270   4.869649   2.808177   0.000000
    15  O    4.192047   4.494973   3.085389   2.885224   0.000000
    16  H    6.410457   7.019460   5.225870   2.474812   4.048050
    17  C    4.793437   5.451676   3.242118   1.089399   2.389972
    18  C    4.539066   4.962792   3.404647   2.086857   1.217340
    19  C    6.205116   6.866739   4.711285   2.145956   3.612584
    20  O    5.178452   5.471659   4.467067   2.844012   2.169580
    21  H    6.586828   7.342868   4.976007   2.484974   4.450063
    22  H    5.719885   6.090579   4.963604   2.825649   2.991058
    23  N    4.946266   5.652092   2.948548   2.083456   2.644569
    24  H    6.927098   7.531559   5.341608   3.052900   3.736158
    25  Cu   4.130735   4.630203   2.303481   3.297423   2.092840
    26  Cl   5.884167   6.330475   4.074922   5.314639   4.140584
    27  H    5.919184   6.589994   3.906222   2.890935   3.117116
    28  H    4.994536   5.805382   2.925498   2.245539   3.518900
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.174701   0.000000
    18  C    2.853239   1.519299   0.000000
    19  C    1.086309   1.520768   2.550842   0.000000
    20  O    2.750481   2.446316   1.303627   2.915403   0.000000
    21  H    1.739070   2.139491   3.471871   1.084040   3.952630
    22  H    2.011593   2.487738   1.902597   2.475809   0.959213
    23  N    3.435129   1.471585   2.408101   2.489449   3.616147
    24  H    1.774163   2.159315   2.813600   1.086894   3.116189
    25  Cu   5.047470   2.914180   2.812313   4.259330   4.070567
    26  Cl   6.845572   4.821208   4.900443   5.888420   6.131002
    27  H    3.578519   2.044791   2.877163   2.522502   3.972478
    28  H    3.805199   2.047627   3.246241   2.881525   4.411713
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.487146   0.000000
    23  N    2.712546   3.842167   0.000000
    24  H    1.764953   2.758177   2.777229   0.000000
    25  Cu   4.694725   4.699913   2.032918   4.416732   0.000000
    26  Cl   6.118108   6.731463   3.522817   5.799526   2.267817
    27  H    2.700374   4.135071   1.010833   2.428308   2.544157
    28  H    2.731449   4.534475   1.010305   3.347804   2.575146
                   26         27         28
    26  Cl   0.000000
    27  H    3.510404   0.000000
    28  H    3.773043   1.614906   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.92D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.413528    1.515577   -0.856852
      2          6           0        2.563332    0.567227   -0.025099
      3          1           0        4.119372    2.080917   -0.248614
      4          1           0        2.795610    2.204804   -1.421230
      5          1           0        4.020507    0.936952   -1.544843
      6          6           0        1.623770    1.242067    0.959454
      7          7           0        1.788966   -0.380389   -0.843970
      8          1           0        3.223491   -0.018170    0.609828
      9          1           0        1.604874    0.019600   -1.755009
     10          1           0        2.328533   -1.219254   -0.986822
     11          8           0        1.906073    2.458296    1.336554
     12          1           0        2.512274    2.877049    0.725810
     13          8           0        0.677880    0.669997    1.459332
     14          1           0       -2.056351    1.277816    1.258350
     15          8           0       -0.805845    0.571765   -1.244098
     16          1           0       -4.370128    1.531534    0.417659
     17          6           0       -2.422398    0.569266    0.516220
     18          6           0       -1.838209    1.043204   -0.803771
     19          6           0       -3.942584    0.541408    0.547748
     20          8           0       -2.423208    2.000470   -1.467744
     21          1           0       -4.274351    0.187610    1.517233
     22          1           0       -3.267064    2.264976   -1.096216
     23          7           0       -1.826824   -0.743896    0.810259
     24          1           0       -4.330644   -0.123955   -0.219090
     25         29           0        0.006690   -0.939433   -0.045746
     26         17           0        0.632234   -3.119259   -0.038815
     27          1           0       -2.429223   -1.474651    0.456853
     28          1           0       -1.777720   -0.880999    1.810013
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5789666      0.4340142      0.3061367
 Leave Link  202 at Sun Aug  1 03:17:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.2358205958 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    289.963 Ang**2
 GePol: Cavity volume                                =    302.236 Ang**3
 Leave Link  301 at Sun Aug  1 03:17:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.25D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 03:17:31 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 03:17:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.989301    0.137685    0.046406   -0.013168 Ang=  16.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7541 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04082685905    
 Leave Link  401 at Sun Aug  1 03:17:34 2021, MaxMem=  4294967296 cpu:        38.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.71D-15 for   1792    657.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    149.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.96D-11 for   1778   1773.
 E= -2746.67464516049    
 DIIS: error= 5.89D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.67464516049     IErMin= 1 ErrMin= 5.89D-02
 ErrMax= 5.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D+00 BMatP= 4.57D+00
 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.75D-02 MaxDP=9.84D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.43D-02    CP:  1.22D+00
 E= -2745.86180311065     Delta-E=        0.812842049840 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.17D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.67464516049     IErMin= 1 ErrMin= 5.89D-02
 ErrMax= 1.17D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+01 BMatP= 4.57D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.769D+00 0.231D+00
 Coeff:      0.769D+00 0.231D+00
 Gap=     0.382 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=1.27D-01 MaxDP=1.78D+01 DE= 8.13D-01 OVMax= 3.33D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.58D-02    CP:  7.98D-01  1.33D-01
 E= -2747.21215309869     Delta-E=       -1.350349988044 Rises=F Damp=F
 DIIS: error= 5.45D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.21215309869     IErMin= 3 ErrMin= 5.45D-02
 ErrMax= 5.45D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D+00 BMatP= 4.57D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.889D-01 0.279D+00 0.633D+00
 Coeff:      0.889D-01 0.279D+00 0.633D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.57D-02 MaxDP=4.97D+00 DE=-1.35D+00 OVMax= 1.71D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  6.28D-01  2.09D-01  5.40D-01
 E= -2747.56598318951     Delta-E=       -0.353830090816 Rises=F Damp=F
 DIIS: error= 4.26D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56598318951     IErMin= 4 ErrMin= 4.26D-03
 ErrMax= 4.26D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-02 BMatP= 3.29D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.219D-01 0.105D+00 0.887D+00
 Coeff:     -0.143D-01 0.219D-01 0.105D+00 0.887D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.84D-03 MaxDP=4.05D-01 DE=-3.54D-01 OVMax= 4.36D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.72D-03    CP:  6.08D-01  1.89D-01  5.33D-01  1.03D+00
 E= -2747.57455552371     Delta-E=       -0.008572334204 Rises=F Damp=F
 DIIS: error= 2.17D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57455552371     IErMin= 5 ErrMin= 2.17D-03
 ErrMax= 2.17D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-02 BMatP= 5.28D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-02-0.113D-01 0.250D-01 0.397D+00 0.594D+00
 Coeff:     -0.478D-02-0.113D-01 0.250D-01 0.397D+00 0.594D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.99D-01 DE=-8.57D-03 OVMax= 1.81D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.91D-04    CP:  6.16D-01  1.89D-01  5.45D-01  1.02D+00  8.90D-01
 E= -2747.57920298478     Delta-E=       -0.004647461069 Rises=F Damp=F
 DIIS: error= 1.64D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57920298478     IErMin= 6 ErrMin= 1.64D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-03 BMatP= 2.39D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-02-0.658D-02 0.154D-01 0.362D-01 0.158D+00 0.798D+00
 Coeff:     -0.170D-02-0.658D-02 0.154D-01 0.362D-01 0.158D+00 0.798D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.37D-04 MaxDP=1.35D-01 DE=-4.65D-03 OVMax= 1.05D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.69D-04    CP:  6.19D-01  1.83D-01  5.63D-01  1.01D+00  8.84D-01
                    CP:  1.29D+00
 E= -2747.57996098633     Delta-E=       -0.000758001546 Rises=F Damp=F
 DIIS: error= 7.12D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57996098633     IErMin= 7 ErrMin= 7.12D-04
 ErrMax= 7.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.98D-04 BMatP= 3.39D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-04-0.990D-03 0.604D-02-0.870D-01-0.977D-01 0.309D+00
 Coeff-Com:  0.871D+00
 Coeff:     -0.563D-04-0.990D-03 0.604D-02-0.870D-01-0.977D-01 0.309D+00
 Coeff:      0.871D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.44D-04 MaxDP=1.06D-01 DE=-7.58D-04 OVMax= 1.02D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.97D-04    CP:  6.21D-01  1.79D-01  5.77D-01  9.91D-01  8.80D-01
                    CP:  1.48D+00  1.52D+00
 E= -2747.58026003664     Delta-E=       -0.000299050313 Rises=F Damp=F
 DIIS: error= 2.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58026003664     IErMin= 8 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-04 BMatP= 7.98D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-03 0.666D-03-0.149D-03-0.335D-01-0.616D-01-0.635D-01
 Coeff-Com:  0.297D+00 0.861D+00
 Coeff:      0.590D-03 0.666D-03-0.149D-03-0.335D-01-0.616D-01-0.635D-01
 Coeff:      0.297D+00 0.861D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=3.05D-02 DE=-2.99D-04 OVMax= 5.10D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.66D-05    CP:  6.20D-01  1.79D-01  5.81D-01  9.85D-01  8.77D-01
                    CP:  1.51D+00  1.77D+00  1.55D+00
 E= -2747.58033359386     Delta-E=       -0.000073557222 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58033359386     IErMin= 9 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 1.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-04 0.332D-03-0.835D-03 0.674D-02-0.201D-03-0.784D-01
 Coeff-Com: -0.500D-01 0.332D+00 0.790D+00
 Coeff:      0.940D-04 0.332D-03-0.835D-03 0.674D-02-0.201D-03-0.784D-01
 Coeff:     -0.500D-01 0.332D+00 0.790D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.93D-02 DE=-7.36D-05 OVMax= 2.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  6.19D-01  1.79D-01  5.81D-01  9.83D-01  8.72D-01
                    CP:  1.49D+00  1.82D+00  1.90D+00  1.57D+00
 E= -2747.58036319518     Delta-E=       -0.000029601317 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58036319518     IErMin=10 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-05 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-04-0.846D-04 0.558D-03 0.386D-02 0.985D-02 0.176D-01
 Coeff-Com: -0.684D-01-0.245D+00-0.294D-01 0.131D+01
 Coeff:     -0.470D-04-0.846D-04 0.558D-03 0.386D-02 0.985D-02 0.176D-01
 Coeff:     -0.684D-01-0.245D+00-0.294D-01 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=1.78D-02 DE=-2.96D-05 OVMax= 3.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.93D-05    CP:  6.18D-01  1.79D-01  5.83D-01  9.80D-01  8.68D-01
                    CP:  1.48D+00  1.91D+00  2.24D+00  2.09D+00  1.95D+00
 E= -2747.58039542712     Delta-E=       -0.000032231939 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58039542712     IErMin=11 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.68D-06 BMatP= 1.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.996D-04-0.152D-03 0.290D-03-0.246D-02 0.598D-03 0.375D-01
 Coeff-Com:  0.231D-01-0.131D+00-0.370D+00-0.320D-01 0.147D+01
 Coeff:     -0.996D-04-0.152D-03 0.290D-03-0.246D-02 0.598D-03 0.375D-01
 Coeff:      0.231D-01-0.131D+00-0.370D+00-0.320D-01 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.57D-02 DE=-3.22D-05 OVMax= 3.56D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  6.18D-01  1.80D-01  5.84D-01  9.80D-01  8.69D-01
                    CP:  1.48D+00  1.95D+00  2.43D+00  2.45D+00  3.00D+00
                    CP:  2.44D+00
 E= -2747.58042617546     Delta-E=       -0.000030748343 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58042617546     IErMin=12 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.09D-06 BMatP= 8.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-04 0.103D-03-0.104D-02-0.532D-02-0.125D-01-0.860D-02
 Coeff-Com:  0.100D+00 0.289D+00-0.122D+00-0.168D+01 0.451D+00 0.199D+01
 Coeff:      0.301D-04 0.103D-03-0.104D-02-0.532D-02-0.125D-01-0.860D-02
 Coeff:      0.100D+00 0.289D+00-0.122D+00-0.168D+01 0.451D+00 0.199D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.71D-02 DE=-3.07D-05 OVMax= 7.02D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  6.17D-01  1.81D-01  5.86D-01  9.81D-01  8.79D-01
                    CP:  1.51D+00  2.00D+00  2.65D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58046587155     Delta-E=       -0.000039696092 Rises=F Damp=F
 DIIS: error= 5.98D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58046587155     IErMin=13 ErrMin= 5.98D-05
 ErrMax= 5.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-06 BMatP= 6.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-04 0.139D-03-0.724D-03-0.173D-02-0.636D-02-0.206D-01
 Coeff-Com:  0.391D-01 0.185D+00 0.106D+00-0.737D+00-0.493D+00 0.899D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.722D-04 0.139D-03-0.724D-03-0.173D-02-0.636D-02-0.206D-01
 Coeff:      0.391D-01 0.185D+00 0.106D+00-0.737D+00-0.493D+00 0.899D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.52D-02 DE=-3.97D-05 OVMax= 4.06D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  6.17D-01  1.82D-01  5.87D-01  9.83D-01  8.88D-01
                    CP:  1.54D+00  2.03D+00  2.72D+00  2.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00
 E= -2747.58047595232     Delta-E=       -0.000010080765 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58047595232     IErMin=14 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.19D-07 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.203D-04 0.445D-04 0.131D-02 0.196D-02-0.572D-02
 Coeff-Com: -0.169D-01-0.226D-01 0.896D-01 0.251D+00-0.363D+00-0.295D+00
 Coeff-Com:  0.464D+00 0.897D+00
 Coeff:      0.121D-04 0.203D-04 0.445D-04 0.131D-02 0.196D-02-0.572D-02
 Coeff:     -0.169D-01-0.226D-01 0.896D-01 0.251D+00-0.363D+00-0.295D+00
 Coeff:      0.464D+00 0.897D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.97D-05 MaxDP=5.90D-03 DE=-1.01D-05 OVMax= 1.58D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.08D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.84D-01  8.94D-01
                    CP:  1.56D+00  2.04D+00  2.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.95D+00  1.60D+00
 E= -2747.58047745516     Delta-E=       -0.000001502844 Rises=F Damp=F
 DIIS: error= 7.44D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58047745516     IErMin=15 ErrMin= 7.44D-06
 ErrMax= 7.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-07 BMatP= 6.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.223D-04 0.218D-03 0.689D-03 0.184D-02 0.271D-02
 Coeff-Com: -0.137D-01-0.476D-01 0.537D-02 0.231D+00 0.693D-02-0.293D+00
 Coeff-Com: -0.959D-01 0.294D+00 0.907D+00
 Coeff:     -0.102D-04-0.223D-04 0.218D-03 0.689D-03 0.184D-02 0.271D-02
 Coeff:     -0.137D-01-0.476D-01 0.537D-02 0.231D+00 0.693D-02-0.293D+00
 Coeff:     -0.959D-01 0.294D+00 0.907D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=2.13D-03 DE=-1.50D-06 OVMax= 4.73D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.35D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.84D-01  8.96D-01
                    CP:  1.56D+00  2.04D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00  1.85D+00  1.59D+00
 E= -2747.58047766345     Delta-E=       -0.000000208286 Rises=F Damp=F
 DIIS: error= 5.60D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58047766345     IErMin=16 ErrMin= 5.60D-06
 ErrMax= 5.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-05-0.699D-05 0.654D-04-0.935D-04 0.535D-04 0.138D-02
 Coeff-Com: -0.103D-02-0.787D-02-0.105D-01 0.179D-01 0.566D-01-0.291D-01
 Coeff-Com: -0.995D-01-0.590D-01 0.252D+00 0.879D+00
 Coeff:     -0.223D-05-0.699D-05 0.654D-04-0.935D-04 0.535D-04 0.138D-02
 Coeff:     -0.103D-02-0.787D-02-0.105D-01 0.179D-01 0.566D-01-0.291D-01
 Coeff:     -0.995D-01-0.590D-01 0.252D+00 0.879D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.29D-06 MaxDP=4.74D-04 DE=-2.08D-07 OVMax= 1.79D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.84D-01  8.97D-01
                    CP:  1.57D+00  2.04D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00  1.90D+00  1.71D+00
                    CP:  1.28D+00
 E= -2747.58047773017     Delta-E=       -0.000000066721 Rises=F Damp=F
 DIIS: error= 4.80D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58047773017     IErMin=17 ErrMin= 4.80D-06
 ErrMax= 4.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-08 BMatP= 4.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-06 0.350D-05-0.617D-04-0.161D-03-0.469D-03-0.757D-03
 Coeff-Com:  0.394D-02 0.146D-01-0.659D-03-0.700D-01 0.809D-03 0.875D-01
 Coeff-Com:  0.193D-01-0.102D+00-0.275D+00 0.173D+00 0.115D+01
 Coeff:      0.565D-06 0.350D-05-0.617D-04-0.161D-03-0.469D-03-0.757D-03
 Coeff:      0.394D-02 0.146D-01-0.659D-03-0.700D-01 0.809D-03 0.875D-01
 Coeff:      0.193D-01-0.102D+00-0.275D+00 0.173D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=3.81D-04 DE=-6.67D-08 OVMax= 1.72D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.84D-01  8.97D-01
                    CP:  1.57D+00  2.04D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.92D+00  1.71D+00
                    CP:  1.50D+00  1.80D+00
 E= -2747.58047779342     Delta-E=       -0.000000063247 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58047779342     IErMin=18 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-08 BMatP= 2.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-05 0.269D-05-0.266D-04 0.125D-03 0.144D-03-0.613D-03
 Coeff-Com: -0.430D-03 0.869D-03 0.725D-02 0.681D-02-0.332D-01-0.761D-02
 Coeff-Com:  0.625D-01 0.634D-01-0.104D+00-0.702D+00-0.387D+00 0.209D+01
 Coeff:      0.295D-05 0.269D-05-0.266D-04 0.125D-03 0.144D-03-0.613D-03
 Coeff:     -0.430D-03 0.869D-03 0.725D-02 0.681D-02-0.332D-01-0.761D-02
 Coeff:      0.625D-01 0.634D-01-0.104D+00-0.702D+00-0.387D+00 0.209D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.43D-06 MaxDP=8.73D-04 DE=-6.32D-08 OVMax= 2.93D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.85D-01  8.97D-01
                    CP:  1.57D+00  2.04D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.91D+00  1.60D+00
                    CP:  1.86D+00  3.00D+00  2.74D+00
 E= -2747.58047788094     Delta-E=       -0.000000087526 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58047788094     IErMin=19 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.66D-09 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05-0.255D-05 0.341D-04 0.113D-03 0.265D-03 0.102D-03
 Coeff-Com: -0.218D-02-0.679D-02 0.286D-02 0.330D-01-0.226D-02-0.456D-01
 Coeff-Com: -0.429D-02 0.573D-01 0.132D+00-0.136D+00-0.631D+00 0.105D+00
 Coeff-Com:  0.150D+01
 Coeff:     -0.133D-05-0.255D-05 0.341D-04 0.113D-03 0.265D-03 0.102D-03
 Coeff:     -0.218D-02-0.679D-02 0.286D-02 0.330D-01-0.226D-02-0.456D-01
 Coeff:     -0.429D-02 0.573D-01 0.132D+00-0.136D+00-0.631D+00 0.105D+00
 Coeff:      0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=5.93D-04 DE=-8.75D-08 OVMax= 2.41D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  6.17D-01  1.82D-01  5.87D-01  9.85D-01  8.98D-01
                    CP:  1.57D+00  2.04D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.90D+00  1.48D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.58047792705     Delta-E=       -0.000000046104 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047792705     IErMin=20 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-09 BMatP= 8.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-06-0.172D-05 0.289D-04-0.731D-04-0.528D-04 0.271D-03
 Coeff-Com: -0.362D-03-0.236D-02-0.284D-02 0.388D-02 0.182D-01-0.875D-02
 Coeff-Com: -0.347D-01-0.148D-01 0.103D+00 0.373D+00-0.127D-01-0.128D+01
 Coeff-Com:  0.668D+00 0.119D+01
 Coeff:     -0.386D-06-0.172D-05 0.289D-04-0.731D-04-0.528D-04 0.271D-03
 Coeff:     -0.362D-03-0.236D-02-0.284D-02 0.388D-02 0.182D-01-0.875D-02
 Coeff:     -0.347D-01-0.148D-01 0.103D+00 0.373D+00-0.127D-01-0.128D+01
 Coeff:      0.668D+00 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=5.35D-04 DE=-4.61D-08 OVMax= 1.88D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58047794742     Delta-E=       -0.000000020369 Rises=F Damp=F
 DIIS: error= 8.42D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047794742     IErMin=20 ErrMin= 8.42D-07
 ErrMax= 8.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-09 BMatP= 4.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-06-0.122D-04-0.249D-04-0.695D-04-0.101D-04 0.909D-03
 Coeff-Com:  0.278D-02-0.666D-03-0.127D-01-0.341D-03 0.171D-01 0.139D-02
 Coeff-Com: -0.216D-01-0.451D-01 0.969D-01 0.256D+00-0.195D+00-0.544D+00
 Coeff-Com:  0.170D+00 0.127D+01
 Coeff:     -0.241D-06-0.122D-04-0.249D-04-0.695D-04-0.101D-04 0.909D-03
 Coeff:      0.278D-02-0.666D-03-0.127D-01-0.341D-03 0.171D-01 0.139D-02
 Coeff:     -0.216D-01-0.451D-01 0.969D-01 0.256D+00-0.195D+00-0.544D+00
 Coeff:      0.170D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=3.77D-04 DE=-2.04D-08 OVMax= 9.07D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.00D+00
 E= -2747.58047795244     Delta-E=       -0.000000005020 Rises=F Damp=F
 DIIS: error= 3.72D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795244     IErMin=20 ErrMin= 3.72D-07
 ErrMax= 3.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.824D-05 0.171D-04 0.159D-04-0.213D-04 0.160D-03 0.576D-03
 Coeff-Com:  0.422D-03-0.169D-02-0.359D-02 0.335D-02 0.778D-02 0.742D-03
 Coeff-Com: -0.307D-01-0.872D-01 0.343D-01 0.334D+00-0.267D+00-0.336D+00
 Coeff-Com:  0.192D+00 0.115D+01
 Coeff:     -0.824D-05 0.171D-04 0.159D-04-0.213D-04 0.160D-03 0.576D-03
 Coeff:      0.422D-03-0.169D-02-0.359D-02 0.335D-02 0.778D-02 0.742D-03
 Coeff:     -0.307D-01-0.872D-01 0.343D-01 0.334D+00-0.267D+00-0.336D+00
 Coeff:      0.192D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=8.16D-05 DE=-5.02D-09 OVMax= 3.06D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.83D-07    CP:  1.00D+00  1.31D+00
 E= -2747.58047795333     Delta-E=       -0.000000000891 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795333     IErMin=20 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-05 0.856D-05-0.203D-04-0.150D-03-0.320D-03 0.132D-03
 Coeff-Com:  0.165D-02-0.306D-03-0.226D-02 0.129D-02 0.436D-02 0.260D-02
 Coeff-Com: -0.406D-01-0.569D-01 0.116D+00 0.908D-01-0.105D+00-0.312D+00
 Coeff-Com:  0.167D+00 0.113D+01
 Coeff:      0.574D-05 0.856D-05-0.203D-04-0.150D-03-0.320D-03 0.132D-03
 Coeff:      0.165D-02-0.306D-03-0.226D-02 0.129D-02 0.436D-02 0.260D-02
 Coeff:     -0.406D-01-0.569D-01 0.116D+00 0.908D-01-0.105D+00-0.312D+00
 Coeff:      0.167D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.81D-07 MaxDP=2.53D-05 DE=-8.91D-10 OVMax= 1.52D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.86D-08    CP:  1.00D+00  1.40D+00  1.51D+00
 E= -2747.58047795366     Delta-E=       -0.000000000329 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795366     IErMin=20 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.79D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.524D-05-0.287D-04 0.353D-05 0.205D-03 0.578D-05-0.902D-03
 Coeff-Com:  0.410D-03 0.804D-03-0.101D-02-0.128D-02 0.266D-02 0.240D-01
 Coeff-Com:  0.516D-02-0.887D-01 0.452D-01 0.910D-01-0.156D-02-0.330D+00
 Coeff-Com: -0.112D+00 0.137D+01
 Coeff:     -0.524D-05-0.287D-04 0.353D-05 0.205D-03 0.578D-05-0.902D-03
 Coeff:      0.410D-03 0.804D-03-0.101D-02-0.128D-02 0.266D-02 0.240D-01
 Coeff:      0.516D-02-0.887D-01 0.452D-01 0.910D-01-0.156D-02-0.330D+00
 Coeff:     -0.112D+00 0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=2.09D-05 DE=-3.29D-10 OVMax= 1.13D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.42D+00  1.76D+00  1.72D+00
 E= -2747.58047795379     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795379     IErMin=20 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-11 BMatP= 4.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-05 0.387D-04 0.983D-04 0.715D-04-0.446D-03-0.390D-05
 Coeff-Com:  0.517D-03-0.216D-03-0.111D-02-0.158D-02 0.911D-02 0.175D-01
 Coeff-Com: -0.218D-01-0.367D-01 0.160D-01 0.108D+00-0.137D-01-0.355D+00
 Coeff-Com: -0.134D+00 0.141D+01
 Coeff:     -0.291D-05 0.387D-04 0.983D-04 0.715D-04-0.446D-03-0.390D-05
 Coeff:      0.517D-03-0.216D-03-0.111D-02-0.158D-02 0.911D-02 0.175D-01
 Coeff:     -0.218D-01-0.367D-01 0.160D-01 0.108D+00-0.137D-01-0.355D+00
 Coeff:     -0.134D+00 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=2.90D-05 DE=-1.29D-10 OVMax= 8.88D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  1.00D+00  1.41D+00  2.03D+00  2.50D+00  1.96D+00
 E= -2747.58047795388     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795388     IErMin=20 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-11 BMatP= 2.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.576D-04 0.516D-04 0.401D-03-0.273D-03-0.441D-03
 Coeff-Com:  0.581D-03 0.826D-03-0.125D-02-0.141D-01-0.669D-02 0.560D-01
 Coeff-Com: -0.203D-01-0.634D-01-0.150D-01 0.239D+00 0.124D+00-0.104D+01
 Coeff-Com: -0.144D+00 0.189D+01
 Coeff:      0.156D-04-0.576D-04 0.516D-04 0.401D-03-0.273D-03-0.441D-03
 Coeff:      0.581D-03 0.826D-03-0.125D-02-0.141D-01-0.669D-02 0.560D-01
 Coeff:     -0.203D-01-0.634D-01-0.150D-01 0.239D+00 0.124D+00-0.104D+01
 Coeff:     -0.144D+00 0.189D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=3.36D-05 DE=-9.82D-11 OVMax= 1.29D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  1.00D+00  1.39D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00
 E= -2747.58047795392     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795392     IErMin=20 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-12 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-04-0.132D-03 0.286D-03-0.783D-04-0.224D-03 0.631D-03
 Coeff-Com:  0.107D-02-0.474D-03-0.134D-01-0.148D-01 0.424D-01 0.167D-01
 Coeff-Com: -0.406D-01-0.863D-01 0.109D+00 0.327D+00-0.279D+00-0.119D+01
 Coeff-Com:  0.583D+00 0.155D+01
 Coeff:     -0.821D-04-0.132D-03 0.286D-03-0.783D-04-0.224D-03 0.631D-03
 Coeff:      0.107D-02-0.474D-03-0.134D-01-0.148D-01 0.424D-01 0.167D-01
 Coeff:     -0.406D-01-0.863D-01 0.109D+00 0.327D+00-0.279D+00-0.119D+01
 Coeff:      0.583D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=3.53D-05 DE=-4.00D-11 OVMax= 1.43D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.75D-08    CP:  1.00D+00  1.38D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58047795409     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 3.71D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795409     IErMin=20 ErrMin= 3.71D-08
 ErrMax= 3.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-12 BMatP= 8.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-04-0.129D-03 0.160D-03 0.182D-03-0.114D-03-0.205D-03
 Coeff-Com:  0.114D-03 0.239D-02-0.355D-03-0.103D-01 0.988D-02 0.121D-01
 Coeff-Com: -0.139D-01-0.544D-01 0.312D-01 0.287D+00-0.211D+00-0.483D+00
 Coeff-Com:  0.316D+00 0.112D+01
 Coeff:     -0.848D-04-0.129D-03 0.160D-03 0.182D-03-0.114D-03-0.205D-03
 Coeff:      0.114D-03 0.239D-02-0.355D-03-0.103D-01 0.988D-02 0.121D-01
 Coeff:     -0.139D-01-0.544D-01 0.312D-01 0.287D+00-0.211D+00-0.483D+00
 Coeff:      0.316D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.83D-05 DE=-1.61D-10 OVMax= 5.26D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.26D-08    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.28D+00
 E= -2747.58047795404     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 9.18D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58047795409     IErMin=20 ErrMin= 9.18D-09
 ErrMax= 9.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.235D-04-0.329D-04-0.109D-03-0.646D-04 0.309D-03
 Coeff-Com:  0.255D-02 0.144D-02-0.966D-02 0.144D-02 0.110D-01 0.923D-02
 Coeff-Com: -0.391D-01-0.454D-01 0.154D+00 0.121D+00-0.280D+00-0.143D+00
 Coeff-Com:  0.450D+00 0.767D+00
 Coeff:      0.110D-04 0.235D-04-0.329D-04-0.109D-03-0.646D-04 0.309D-03
 Coeff:      0.255D-02 0.144D-02-0.966D-02 0.144D-02 0.110D-01 0.923D-02
 Coeff:     -0.391D-01-0.454D-01 0.154D+00 0.121D+00-0.280D+00-0.143D+00
 Coeff:      0.450D+00 0.767D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=3.75D-06 DE= 4.55D-11 OVMax= 9.87D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.28D+00  1.28D+00
 E= -2747.58047795401     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.27D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58047795409     IErMin=20 ErrMin= 3.27D-09
 ErrMax= 3.27D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-14 BMatP= 3.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-04-0.113D-04-0.120D-03-0.107D-03 0.217D-03 0.147D-02
 Coeff-Com:  0.783D-03-0.447D-02 0.206D-03 0.421D-02 0.430D-02-0.118D-01
 Coeff-Com: -0.196D-01 0.340D-01 0.674D-01-0.455D-01-0.982D-01-0.527D-02
 Coeff-Com:  0.226D+00 0.846D+00
 Coeff:      0.466D-04-0.113D-04-0.120D-03-0.107D-03 0.217D-03 0.147D-02
 Coeff:      0.783D-03-0.447D-02 0.206D-03 0.421D-02 0.430D-02-0.118D-01
 Coeff:     -0.196D-01 0.340D-01 0.674D-01-0.455D-01-0.982D-01-0.527D-02
 Coeff:      0.226D+00 0.846D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.44D-06 DE= 3.18D-11 OVMax= 2.47D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.07D-09    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.27D+00  1.37D+00  1.37D+00
 E= -2747.58047795409     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 3.01D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58047795409     IErMin=20 ErrMin= 3.01D-09
 ErrMax= 3.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-14 BMatP= 6.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-05-0.630D-07 0.176D-04 0.617D-04-0.152D-03-0.394D-03
 Coeff-Com:  0.714D-03 0.331D-03-0.932D-03-0.146D-02 0.520D-02 0.385D-02
 Coeff-Com: -0.255D-01-0.310D-02 0.462D-01 0.239D-02-0.991D-01-0.848D-01
 Coeff-Com:  0.299D+00 0.858D+00
 Coeff:     -0.426D-05-0.630D-07 0.176D-04 0.617D-04-0.152D-03-0.394D-03
 Coeff:      0.714D-03 0.331D-03-0.932D-03-0.146D-02 0.520D-02 0.385D-02
 Coeff:     -0.255D-01-0.310D-02 0.462D-01 0.239D-02-0.991D-01-0.848D-01
 Coeff:      0.299D+00 0.858D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.91D-09 MaxDP=4.79D-07 DE=-7.82D-11 OVMax= 9.53D-08

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58047795     A.U. after   31 cycles
            NFock= 31  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739212380210D+03 PE=-9.664899801175D+03 EE= 2.598871122415D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Sun Aug  1 03:22:19 2021, MaxMem=  4294967296 cpu:      4527.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11545571D+03


 **** Warning!!: The largest beta MO coefficient is  0.11529860D+03

 Leave Link  801 at Sun Aug  1 03:22:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 03:22:19 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 03:22:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 03:26:52 2021, MaxMem=  4294967296 cpu:      4324.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.46D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.16D+00 5.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-03 9.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.82D-05 7.77D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-07 4.06D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-09 5.14D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-11 5.20D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-13 3.15D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.33D-15 4.10D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.56D-15 5.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 03:45:07 2021, MaxMem=  4294967296 cpu:     17483.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Sun Aug  1 03:45:16 2021, MaxMem=  4294967296 cpu:       141.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 03:45:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 03:48:55 2021, MaxMem=  4294967296 cpu:      3505.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.22712961D+00 3.77340005D+00-2.13475067D-01
 Polarizability= 1.66288073D+02-4.44085979D+00 1.65825289D+02
                -1.04943614D+01-1.88756017D+00 1.33866054D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002995153    0.000272606    0.000568731
      2        6          -0.000830127    0.000153314   -0.001862923
      3        1           0.002313592    0.001845122   -0.000636378
      4        1           0.000397875   -0.002505149   -0.002101445
      5        1           0.001658377   -0.000704253   -0.000715794
      6        6           0.001590351    0.005576840    0.001723485
      7        7          -0.001041784    0.000460508    0.002207737
      8        1           0.000176134    0.001373502    0.000415527
      9        1           0.000115017    0.000795472   -0.000168095
     10        1          -0.000365664   -0.001018770   -0.002322762
     11        8           0.002729453   -0.005196759    0.004016446
     12        1          -0.004466426   -0.001787420    0.005072028
     13        8          -0.001372975   -0.001281819   -0.007814135
     14        1          -0.000816322    0.000131061   -0.001192319
     15        8           0.000578334    0.001609348    0.001171278
     16        1           0.000209639    0.000393591   -0.000364592
     17        6           0.000451926   -0.000995807   -0.000298003
     18        6           0.002186640   -0.000702632   -0.000125669
     19        6           0.000516656    0.000430813   -0.000724640
     20        8          -0.000061555    0.000646023   -0.000418138
     21        1          -0.000375987    0.000280416   -0.000198725
     22        1          -0.000259026   -0.000813085    0.001216367
     23        7          -0.001878976    0.002889687   -0.003485561
     24        1           0.001343710   -0.000312163    0.000953105
     25       29          -0.004419335   -0.006907530    0.003857022
     26       17           0.004535010    0.004143850    0.001706051
     27        1           0.000499756    0.001319474   -0.000245159
     28        1          -0.000419139   -0.000096240   -0.000233436
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007814135 RMS     0.002243306
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 03:48:56 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019382776 RMS     0.003698139
 Search for a local minimum.
 Step number  22 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36981D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.07D-03 DEPred=-2.50D-04 R=-3.63D+01
 Trust test=-3.63D+01 RLast= 2.14D+00 DXMaxT set to 6.29D-01
 ITU= -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0  0
 ITU=  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.83899.
 Iteration  1 RMS(Cart)=  0.27590610 RMS(Int)=  0.08747725
 Iteration  2 RMS(Cart)=  0.20064241 RMS(Int)=  0.02958259
 Iteration  3 RMS(Cart)=  0.06273607 RMS(Int)=  0.00277341
 Iteration  4 RMS(Cart)=  0.00290799 RMS(Int)=  0.00075032
 Iteration  5 RMS(Cart)=  0.00000566 RMS(Int)=  0.00075032
 Iteration  6 RMS(Cart)=  0.00000002 RMS(Int)=  0.00075032
 ITry= 1 IFail=0 DXMaxC= 2.50D+00 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87463   0.00067   0.00772   0.00000   0.00772   2.88235
    R2        2.05952  -0.00230  -0.00749   0.00000  -0.00749   2.05203
    R3        2.04874   0.00207   0.00329   0.00000   0.00329   2.05203
    R4        2.04977  -0.00026  -0.00045   0.00000  -0.00045   2.04932
    R5        2.87060   0.00102   0.00198   0.00000   0.00198   2.87258
    R6        2.78257  -0.00010  -0.00297   0.00000  -0.00297   2.77960
    R7        2.05419   0.00080   0.00073   0.00000   0.00073   2.05491
    R8        2.46471   0.01159   0.01498   0.00000   0.01498   2.47969
    R9        2.29261  -0.00221  -0.00447   0.00000  -0.00447   2.28815
   R10        1.91215  -0.00052   0.00028   0.00000   0.00028   1.91243
   R11        1.90407   0.00122   0.00385   0.00000   0.00385   1.90792
   R12        3.83861   0.00313  -0.01479   0.00000  -0.01479   3.82382
   R13        1.80846   0.00239   0.00332   0.00000   0.00332   1.81178
   R14        2.05867  -0.00088  -0.00156   0.00000  -0.00156   2.05711
   R15        2.30044  -0.00126   0.00274   0.00000   0.00274   2.30318
   R16        3.95489  -0.00283  -0.05505   0.00000  -0.05505   3.89984
   R17        2.05283  -0.00034  -0.00200   0.00000  -0.00200   2.05083
   R18        2.87106   0.00042  -0.00343   0.00000  -0.00343   2.86763
   R19        2.87384   0.00183   0.00490   0.00000   0.00490   2.87873
   R20        2.78089   0.00556  -0.00160   0.00000  -0.00160   2.77929
   R21        2.46350  -0.00004  -0.00170   0.00000  -0.00170   2.46180
   R22        2.04854   0.00009   0.00026   0.00000   0.00026   2.04880
   R23        2.05393  -0.00046  -0.00169   0.00000  -0.00169   2.05224
   R24        1.81265   0.00020   0.00092   0.00000   0.00092   1.81357
   R25        1.91020   0.00105   0.00172   0.00000   0.00172   1.91192
   R26        1.90920  -0.00014  -0.00039   0.00000  -0.00039   1.90881
   R27        4.28555  -0.00004   0.02168   0.00000   0.02168   4.30723
    A1        1.96082  -0.00271   0.00017   0.00000   0.00018   1.96100
    A2        1.94166   0.00257  -0.00396   0.00000  -0.00396   1.93770
    A3        1.90392   0.00008  -0.00112   0.00000  -0.00111   1.90281
    A4        1.90698   0.00039  -0.01041   0.00000  -0.01041   1.89657
    A5        1.84240   0.00161   0.02221   0.00000   0.02221   1.86462
    A6        1.90486  -0.00204  -0.00599   0.00000  -0.00599   1.89887
    A7        2.00768   0.00310  -0.02500   0.00000  -0.02495   1.98274
    A8        1.97258   0.00195  -0.01551   0.00000  -0.01543   1.95714
    A9        1.89197  -0.00026   0.01728   0.00000   0.01724   1.90921
   A10        1.89765  -0.00484  -0.00277   0.00000  -0.00265   1.89500
   A11        1.80935   0.00038   0.02802   0.00000   0.02799   1.83735
   A12        1.87301  -0.00061   0.00278   0.00000   0.00277   1.87578
   A13        2.05758   0.00977   0.00580   0.00000   0.00584   2.06342
   A14        2.14101  -0.01287  -0.00214   0.00000  -0.00209   2.13891
   A15        2.08212   0.00316  -0.00190   0.00000  -0.00186   2.08026
   A16        1.91983   0.00140  -0.00288   0.00000  -0.00284   1.91698
   A17        1.91030   0.00109  -0.00258   0.00000  -0.00256   1.90773
   A18        2.00425  -0.00303  -0.01129   0.00000  -0.01127   1.99298
   A19        1.87432  -0.00113  -0.01556   0.00000  -0.01557   1.85875
   A20        1.87860   0.00122  -0.01095   0.00000  -0.01093   1.86767
   A21        1.87176   0.00050   0.04301   0.00000   0.04300   1.91476
   A22        1.93973   0.00912   0.04146   0.00000   0.04146   1.98119
   A23        1.98425  -0.01938   0.02062   0.00000   0.02062   2.00487
   A24        1.83358  -0.00060  -0.00197   0.00000  -0.00197   1.83161
   A25        1.91099  -0.00013   0.00068   0.00000   0.00068   1.91167
   A26        1.88418   0.00090  -0.00333   0.00000  -0.00333   1.88085
   A27        1.99116   0.00228   0.00181   0.00000   0.00181   1.99297
   A28        1.87166  -0.00143  -0.00102   0.00000  -0.00101   1.87064
   A29        1.96500  -0.00103   0.00315   0.00000   0.00315   1.96815
   A30        2.11711  -0.01084  -0.00070   0.00000  -0.00070   2.11641
   A31        2.07225   0.00512  -0.00122   0.00000  -0.00122   2.07104
   A32        2.09327   0.00575   0.00182   0.00000   0.00182   2.09509
   A33        1.95438   0.00030   0.00430   0.00000   0.00430   1.95867
   A34        1.85888   0.00015   0.00651   0.00000   0.00651   1.86540
   A35        1.91023  -0.00127  -0.01221   0.00000  -0.01221   1.89803
   A36        1.90758  -0.00091  -0.00574   0.00000  -0.00575   1.90183
   A37        1.93209   0.00213   0.00668   0.00000   0.00668   1.93877
   A38        1.89854  -0.00051   0.00037   0.00000   0.00037   1.89892
   A39        1.98230   0.00088   0.00755   0.00000   0.00755   1.98986
   A40        1.91140   0.00063   0.00976   0.00000   0.00976   1.92116
   A41        1.91611   0.00038   0.00845   0.00000   0.00846   1.92456
   A42        1.85129  -0.00051  -0.00455   0.00000  -0.00454   1.84675
   A43        1.48761   0.00604   0.07131   0.00000   0.07652   1.56413
   A44        1.59452   0.00246   0.06174   0.00000   0.06738   1.66190
   A45        2.50295   0.00244   0.21548   0.00000   0.21761   2.72056
    D1        1.13671   0.00133  -0.04616   0.00000  -0.04612   1.09059
    D2       -2.95274  -0.00105  -0.08302   0.00000  -0.08306  -3.03579
    D3       -0.87881  -0.00079  -0.07773   0.00000  -0.07772  -0.95653
    D4       -1.00754   0.00089  -0.02988   0.00000  -0.02984  -1.03739
    D5        1.18619  -0.00150  -0.06674   0.00000  -0.06678   1.11942
    D6       -3.02307  -0.00123  -0.06145   0.00000  -0.06144  -3.08451
    D7       -3.10983   0.00176  -0.01926   0.00000  -0.01923  -3.12906
    D8       -0.91609  -0.00063  -0.05612   0.00000  -0.05616  -0.97225
    D9        1.15784  -0.00036  -0.05083   0.00000  -0.05083   1.10701
   D10       -0.38517  -0.00210  -0.40265   0.00000  -0.40267  -0.78784
   D11        2.83267  -0.00315  -0.44168   0.00000  -0.44170   2.39097
   D12       -2.61713  -0.00306  -0.36103   0.00000  -0.36102  -2.97815
   D13        0.60070  -0.00412  -0.40006   0.00000  -0.40005   0.20065
   D14        1.67733  -0.00054  -0.37670   0.00000  -0.37669   1.30064
   D15       -1.38803  -0.00159  -0.41573   0.00000  -0.41572  -1.80374
   D16       -0.47077  -0.00107  -0.07469   0.00000  -0.07469  -0.54547
   D17        1.58461  -0.00097  -0.09671   0.00000  -0.09672   1.48789
   D18       -2.59275  -0.00158  -0.05053   0.00000  -0.05052  -2.64327
   D19        1.78090   0.00062  -0.12115   0.00000  -0.12115   1.65975
   D20       -2.44690   0.00072  -0.14317   0.00000  -0.14318  -2.59008
   D21       -0.34107   0.00011  -0.09699   0.00000  -0.09698  -0.43805
   D22       -2.55566  -0.00151  -0.08861   0.00000  -0.08861  -2.64426
   D23       -0.50027  -0.00141  -0.11063   0.00000  -0.11063  -0.61091
   D24        1.60555  -0.00202  -0.06444   0.00000  -0.06444   1.54112
   D25        0.33061  -0.00369  -0.27683   0.00000  -0.27683   0.05378
   D26       -2.88457  -0.00341  -0.23917   0.00000  -0.23917  -3.12374
   D27        1.67360  -0.00019   0.36889   0.00000   0.36925   2.04285
   D28       -2.10490   0.00156   0.59341   0.00000   0.59305  -1.51185
   D29       -0.47067  -0.00086   0.38797   0.00000   0.38835  -0.08232
   D30        2.03402   0.00089   0.61249   0.00000   0.61215   2.64617
   D31       -2.48270  -0.00041   0.39024   0.00000   0.39058  -2.09212
   D32        0.02198   0.00134   0.61476   0.00000   0.61438   0.63637
   D33        0.02610  -0.01019  -0.04679   0.00000  -0.04679  -0.02069
   D34        3.13204  -0.00915  -0.04981   0.00000  -0.04981   3.08223
   D35       -2.67014  -0.00271  -0.20479   0.00000  -0.20697  -2.87711
   D36        2.11468  -0.01461  -0.49082   0.00000  -0.48864   1.62604
   D37        1.66593  -0.00111   0.10117   0.00000   0.10117   1.76710
   D38       -1.43959  -0.00214   0.10430   0.00000   0.10430  -1.33530
   D39       -2.52432  -0.00038   0.10172   0.00000   0.10172  -2.42261
   D40        0.65334  -0.00141   0.10485   0.00000   0.10485   0.75818
   D41       -0.33580  -0.00123   0.10630   0.00000   0.10630  -0.22951
   D42        2.84186  -0.00225   0.10943   0.00000   0.10943   2.95128
   D43        0.95650  -0.00020   0.01225   0.00000   0.01225   0.96875
   D44       -1.09897   0.00002   0.00527   0.00000   0.00527  -1.09370
   D45        3.09338  -0.00009   0.00435   0.00000   0.00435   3.09773
   D46       -1.09237  -0.00079   0.01313   0.00000   0.01313  -1.07924
   D47        3.13535  -0.00057   0.00615   0.00000   0.00615   3.14150
   D48        1.04451  -0.00068   0.00523   0.00000   0.00522   1.04974
   D49        3.05254   0.00017   0.01056   0.00000   0.01056   3.06310
   D50        0.99707   0.00039   0.00358   0.00000   0.00358   1.00065
   D51       -1.09377   0.00028   0.00266   0.00000   0.00266  -1.09111
   D52        2.68710  -0.00013  -0.07997   0.00000  -0.07997   2.60713
   D53        0.66113  -0.00009  -0.08508   0.00000  -0.08508   0.57605
   D54       -1.62849  -0.00108  -0.08428   0.00000  -0.08428  -1.71278
   D55        2.62872  -0.00105  -0.08940   0.00000  -0.08939   2.53933
   D56        0.57565   0.00008  -0.08053   0.00000  -0.08053   0.49512
   D57       -1.45032   0.00011  -0.08565   0.00000  -0.08564  -1.53596
   D58        3.05509   0.00081   0.08057   0.00000   0.08057   3.13566
   D59       -0.12165   0.00148   0.07753   0.00000   0.07753  -0.04412
         Item               Value     Threshold  Converged?
 Maximum Force            0.019383     0.000450     NO 
 RMS     Force            0.003698     0.000300     NO 
 Maximum Displacement     2.503644     0.001800     NO 
 RMS     Displacement     0.487465     0.001200     NO 
 Predicted change in Energy=-2.975401D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 03:48:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.439868   -1.510504   -0.288926
      2          6           0       -2.785903   -0.139063   -0.154994
      3          1           0       -4.256431   -1.649090    0.413335
      4          1           0       -2.714243   -2.304365   -0.139239
      5          1           0       -3.861486   -1.605448   -1.283544
      6          6           0       -2.142961    0.098756    1.201761
      7          7           0       -1.777765    0.098616   -1.199368
      8          1           0       -3.544760    0.633748   -0.251763
      9          1           0       -1.344232   -0.776788   -1.463738
     10          1           0       -2.232533    0.454921   -2.027366
     11          8           0       -2.816790   -0.239602    2.275689
     12          1           0       -3.657387   -0.658763    2.083581
     13          8           0       -1.056869    0.619485    1.325727
     14          1           0        2.374182    1.081601    1.409429
     15          8           0        1.071145   -0.181387   -0.878409
     16          1           0        4.642460    1.196087    0.401504
     17          6           0        2.467234    1.317804    0.350870
     18          6           0        2.160206    0.017513   -0.368673
     19          6           0        3.858984    1.871387    0.073011
     20          8           0        3.053275   -0.929882   -0.413061
     21          1           0        3.987539    2.795254    0.625630
     22          1           0        3.886974   -0.700465    0.003283
     23          7           0        1.397973    2.267384    0.007297
     24          1           0        3.994431    2.074772   -0.985139
     25         29           0       -0.289523    1.352578   -0.645130
     26         17           0       -1.396221    3.258114   -1.227642
     27          1           0        1.702744    2.878261   -0.739408
     28          1           0        1.199954    2.870637    0.792901
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525273   0.000000
     3  H    1.085887   2.183033   0.000000
     4  H    1.085888   2.166545   1.764388   0.000000
     5  H    1.084455   2.140278   1.742781   1.764677   0.000000
     6  C    2.548300   1.520104   2.853653   2.810629   3.469061
     7  N    2.486114   1.470901   3.434978   2.788402   2.693106
     8  H    2.147138   1.087413   2.481971   3.055312   2.485737
     9  H    2.512013   2.048882   3.572844   2.442277   2.656259
    10  H    2.888379   2.040787   3.805266   3.377977   2.729814
    11  O    2.929278   2.432958   2.743644   3.178937   3.952856
    12  H    2.530131   2.457802   2.032073   2.922063   3.503627
    13  O    3.580872   2.399477   4.026920   3.666322   4.429956
    14  H    6.588368   5.528464   7.239745   6.305173   7.304512
    15  O    4.739544   3.924530   5.675017   4.402564   5.150042
    16  H    8.551395   7.567886   9.342667   8.164965   9.110713
    17  C    6.580464   5.474834   7.349423   6.340979   7.160266
    18  C    5.805345   4.953198   6.675502   5.404074   6.303315
    19  C    8.052417   6.946108   8.852656   7.790332   8.575213
    20  O    6.520233   5.898134   7.391345   5.935356   7.002003
    21  H    8.633790   7.422877   9.368046   8.456064   9.198822
    22  H    7.377273   6.698321   8.208719   6.794768   7.906551
    23  N    6.145314   4.829300   6.890277   6.150828   6.657853
    24  H    8.282977   7.180748   9.159672   8.055973   8.680352
    25  Cu   4.271861   2.949092   5.085934   4.416835   4.681497
    26  Cl   5.272324   3.823951   5.912212   5.819190   5.452971
    27  H    6.775740   5.440013   7.572152   6.835905   7.166617
    28  H    6.472456   5.083685   7.095360   6.555187   7.068603
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.428742   0.000000
     8  H    2.089016   2.075234   0.000000
     9  H    2.917093   1.012016   2.881115   0.000000
    10  H    3.249945   1.009628   2.215105   1.619834   0.000000
    11  O    1.312194   3.642799   2.771406   4.054666   4.397727
    12  H    1.909169   3.858025   2.671535   4.236518   4.491146
    13  O    1.210835   2.677144   2.945893   3.132615   3.557036
    14  H    4.627493   5.001074   6.163928   5.053247   5.781532
    15  O    3.838758   2.880573   4.729029   2.555614   3.555176
    16  H    6.920006   6.707199   8.232470   6.573572   7.329001
    17  C    4.843964   4.680776   6.080721   4.712472   5.337450
    18  C    4.581496   4.025450   5.739343   3.756484   4.715798
    19  C    6.359216   6.044385   7.513498   6.037209   6.597312
    20  O    5.537744   5.001503   6.782700   4.523874   5.697668
    21  H    6.722057   6.621268   7.885268   6.749276   7.155755
    22  H    6.199614   5.845867   7.554856   5.433553   6.550329
    23  N    4.320637   4.030496   5.212148   4.353231   4.539322
    24  H    6.808432   6.104861   7.710629   6.071390   6.518070
    25  Cu   2.901432   2.023478   3.356788   2.513311   2.547872
    26  Cl   4.054770   3.182577   3.529286   4.042138   3.032633
    27  H    5.126718   4.477938   5.728171   4.813326   4.797689
    28  H    4.361831   4.529905   5.348580   4.986885   5.056833
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958752   0.000000
    13  O    2.176644   2.995155   0.000000
    14  H    5.426065   6.313729   3.463043   0.000000
    15  O    5.006772   5.600025   3.166710   2.920145   0.000000
    16  H    7.823949   8.669332   5.802500   2.484774   4.036075
    17  C    5.835354   6.664839   3.722539   1.088576   2.389093
    18  C    5.641742   6.349432   3.685503   2.083198   1.218789
    19  C    7.339892   8.181679   5.225147   2.148118   3.590421
    20  O    6.493345   7.165173   4.724108   2.797981   2.169247
    21  H    7.630985   8.514737   5.538064   2.480699   4.430336
    22  H    7.093425   7.826031   5.285140   2.727920   2.995949
    23  N    5.403222   6.199190   3.237295   2.079673   2.624457
    24  H    7.898232   8.685596   5.742264   3.057050   3.694218
    25  Cu   4.177715   4.778480   2.238420   3.374902   2.063707
    26  Cl   5.150277   5.605265   3.687440   5.089920   4.247355
    27  H    6.264030   7.015042   4.120961   2.880333   3.127250
    28  H    5.292115   6.141358   3.231847   2.227008   3.482057
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.179217   0.000000
    18  C    2.853733   1.517486   0.000000
    19  C    1.085253   1.523360   2.552994   0.000000
    20  O    2.776467   2.445225   1.302727   2.955087   0.000000
    21  H    1.742553   2.137681   3.470393   1.084179   3.978487
    22  H    2.079964   2.491965   1.906717   2.572950   0.959702
    23  N    3.439444   1.470736   2.405052   2.493533   3.624808
    24  H    1.764882   2.165699   2.824310   1.085999   3.200155
    25  Cu   5.044243   2.931370   2.803569   4.242051   4.054353
    26  Cl   6.585722   4.602475   4.887483   5.588549   6.164483
    27  H    3.573978   2.051384   2.920719   2.514595   4.053688
    28  H    3.848136   2.052481   3.226709   2.930389   4.396940
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.552110   0.000000
    23  N    2.714191   3.873406   0.000000
    24  H    1.764573   2.947960   2.786329   0.000000
    25  Cu   4.689286   4.698782   2.027356   4.357686   0.000000
    26  Cl   5.712593   6.715479   3.211562   5.524331   2.279290
    27  H    2.662800   4.257902   1.011743   2.440862   2.511120
    28  H    2.793616   4.538319   1.010098   3.406454   2.567290
                   26         27         28
    26  Cl   0.000000
    27  H    3.160102   0.000000
    28  H    3.312530   1.612708   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.58D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.608213    1.434392   -0.934224
      2          6           0        2.703223    0.363727   -0.333287
      3          1           0        4.489777    1.618247   -0.327434
      4          1           0        3.072699    2.370401   -1.061751
      5          1           0        3.958819    1.097526   -1.903575
      6          6           0        2.136861    0.738678    1.026626
      7          7           0        1.587078    0.016448   -1.226130
      8          1           0        3.279693   -0.542541   -0.163501
      9          1           0        1.319798    0.825380   -1.772360
     10          1           0        1.892147   -0.685834   -1.884219
     11          8           0        2.949473    1.260936    1.914748
     12          1           0        3.839238    1.398202    1.585078
     13          8           0        0.981454    0.538951    1.328730
     14          1           0       -2.454006    0.890023    1.587630
     15          8           0       -1.110939    1.000625   -1.002966
     16          1           0       -4.772179    0.942227    0.694626
     17          6           0       -2.677874    0.340150    0.675204
     18          6           0       -2.173053    1.225525   -0.449088
     19          6           0       -4.170611    0.042644    0.613142
     20          8           0       -2.856555    2.273981   -0.810559
     21          1           0       -4.438518   -0.592107    1.450257
     22          1           0       -3.683133    2.384114   -0.335515
     23          7           0       -1.854096   -0.878228    0.671968
     24          1           0       -4.429183   -0.467766   -0.309905
     25         29           0       -0.074542   -0.624495   -0.265570
     26         17           0        0.573093   -2.807529   -0.165099
     27          1           0       -2.335300   -1.621482    0.182438
     28          1           0       -1.719628   -1.212229    1.615716
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7012192      0.3550645      0.2912717
 Leave Link  202 at Sun Aug  1 03:48:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.5113740550 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2183
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.80D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.83%
 GePol: Cavity surface area                          =    294.113 Ang**2
 GePol: Cavity volume                                =    304.610 Ang**3
 Leave Link  301 at Sun Aug  1 03:48:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.61D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 03:48:56 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 03:48:57 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999351    0.035421    0.005220    0.004004 Ang=   4.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993636   -0.103506   -0.040417    0.018465 Ang= -12.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.61D-01
 Max alpha theta= 26.834 degrees.
 Max  beta theta= 26.833 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Sun Aug  1 03:48:58 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14296467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   2181    235.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-13 for   1497   1415.
 E= -2747.58489148380    
 DIIS: error= 1.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58489148380     IErMin= 1 ErrMin= 1.27D-02
 ErrMax= 1.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01
 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.383 Goal=   None    Shift=    0.000
 Gap=   231.826 Goal=   None    Shift=    0.000
 GapD=  102.383 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=6.30D-03 MaxDP=8.47D-01              OVMax= 2.26D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.43D-03    CP:  1.03D+00
 E= -2747.58707302137     Delta-E=       -0.002181537570 Rises=F Damp=T
 DIIS: error= 6.41D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58707302137     IErMin= 2 ErrMin= 6.41D-03
 ErrMax= 6.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-02 BMatP= 1.32D-01
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
 Coeff-Com: -0.758D+00 0.176D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.709D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.32D-03 MaxDP=4.49D-01 DE=-2.18D-03 OVMax= 1.75D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.90D-04    CP:  1.07D+00  2.03D+00
 E= -2747.58826953463     Delta-E=       -0.001196513256 Rises=F Damp=F
 DIIS: error= 1.69D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58826953463     IErMin= 3 ErrMin= 1.69D-03
 ErrMax= 1.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-03 BMatP= 3.14D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02
 Coeff-Com: -0.453D+00 0.900D+00 0.553D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.445D+00 0.885D+00 0.560D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=2.29D-02 DE=-1.20D-03 OVMax= 8.28D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.07D+00  2.10D+00  6.26D-01
 E= -2747.58955228729     Delta-E=       -0.001282752658 Rises=F Damp=F
 DIIS: error= 8.79D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58955228729     IErMin= 4 ErrMin= 8.79D-05
 ErrMax= 8.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 7.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D+00 0.253D+00 0.179D+00 0.696D+00
 Coeff:     -0.128D+00 0.253D+00 0.179D+00 0.696D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.57D-05 MaxDP=6.86D-03 DE=-1.28D-03 OVMax= 6.98D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.55D-05    CP:  1.07D+00  2.10D+00  6.49D-01  8.34D-01
 E= -2747.58955898674     Delta-E=       -0.000006699456 Rises=F Damp=F
 DIIS: error= 2.76D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58955898674     IErMin= 5 ErrMin= 2.76D-05
 ErrMax= 2.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 3.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-01-0.532D-01-0.230D-01 0.223D+00 0.827D+00
 Coeff:      0.264D-01-0.532D-01-0.230D-01 0.223D+00 0.827D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.84D-05 MaxDP=3.78D-03 DE=-6.70D-06 OVMax= 3.26D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  1.07D+00  2.11D+00  6.48D-01  9.64D-01  7.57D-01
 E= -2747.58956018368     Delta-E=       -0.000001196934 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58956018368     IErMin= 5 ErrMin= 2.76D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-01-0.539D-01-0.290D-01 0.669D-01 0.479D+00 0.510D+00
 Coeff:      0.270D-01-0.539D-01-0.290D-01 0.669D-01 0.479D+00 0.510D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.42D-03 DE=-1.20D-06 OVMax= 1.72D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.42D-06    CP:  1.07D+00  2.10D+00  6.55D-01  9.49D-01  1.00D+00
                    CP:  5.35D-01
 E= -2747.58956062508     Delta-E=       -0.000000441401 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58956062508     IErMin= 5 ErrMin= 2.76D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 1.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-03-0.137D-02-0.103D-02-0.214D-01-0.439D-01 0.582D-01
 Coeff-Com:  0.101D+01
 Coeff:      0.717D-03-0.137D-02-0.103D-02-0.214D-01-0.439D-01 0.582D-01
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=1.88D-03 DE=-4.41D-07 OVMax= 3.02D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.36D-06    CP:  1.07D+00  2.10D+00  6.55D-01  9.37D-01  1.00D+00
                    CP:  8.89D-01  1.54D+00
 E= -2747.58956100879     Delta-E=       -0.000000383715 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58956100879     IErMin= 8 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01 0.244D-01 0.130D-01-0.418D-01-0.246D+00-0.209D+00
 Coeff-Com:  0.512D+00 0.959D+00
 Coeff:     -0.122D-01 0.244D-01 0.130D-01-0.418D-01-0.246D+00-0.209D+00
 Coeff:      0.512D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.57D-03 DE=-3.84D-07 OVMax= 3.72D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  1.07D+00  2.10D+00  6.57D-01  9.07D-01  1.10D+00
                    CP:  9.31D-01  2.56D+00  1.61D+00
 E= -2747.58956141642     Delta-E=       -0.000000407627 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58956141642     IErMin= 9 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-02 0.127D-01 0.675D-02 0.787D-02-0.524D-01-0.147D+00
 Coeff-Com: -0.105D+01 0.352D+00 0.188D+01
 Coeff:     -0.641D-02 0.127D-01 0.675D-02 0.787D-02-0.524D-01-0.147D+00
 Coeff:     -0.105D+01 0.352D+00 0.188D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=3.34D-03 DE=-4.08D-07 OVMax= 8.49D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.07D+00  2.10D+00  6.59D-01  8.56D-01  1.17D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  2.67D+00
 E= -2747.58956207593     Delta-E=       -0.000000659508 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58956207593     IErMin=10 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D-02-0.120D-01-0.663D-02 0.354D-01 0.166D+00 0.111D+00
 Coeff-Com: -0.903D+00-0.630D+00 0.976D+00 0.126D+01
 Coeff:      0.601D-02-0.120D-01-0.663D-02 0.354D-01 0.166D+00 0.111D+00
 Coeff:     -0.903D+00-0.630D+00 0.976D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=3.12D-03 DE=-6.60D-07 OVMax= 7.69D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.51D-06    CP:  1.07D+00  2.09D+00  6.61D-01  8.01D-01  1.25D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2747.58956236161     Delta-E=       -0.000000285680 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58956236161     IErMin=11 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-09 BMatP= 5.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-02-0.849D-02-0.467D-02 0.107D-01 0.769D-01 0.974D-01
 Coeff-Com: -0.720D-01-0.340D+00-0.136D+00 0.468D+00 0.904D+00
 Coeff:      0.425D-02-0.849D-02-0.467D-02 0.107D-01 0.769D-01 0.974D-01
 Coeff:     -0.720D-01-0.340D+00-0.136D+00 0.468D+00 0.904D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.68D-06 MaxDP=1.06D-03 DE=-2.86D-07 OVMax= 2.46D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.70D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.84D-01  1.27D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.39D+00
 E= -2747.58956238980     Delta-E=       -0.000000028188 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58956238980     IErMin=12 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 9.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03 0.321D-03 0.206D-03-0.294D-02-0.114D-01 0.480D-02
 Coeff-Com:  0.932D-01 0.436D-01-0.144D+00-0.956D-01 0.116D+00 0.995D+00
 Coeff:     -0.158D-03 0.321D-03 0.206D-03-0.294D-02-0.114D-01 0.480D-02
 Coeff:      0.932D-01 0.436D-01-0.144D+00-0.956D-01 0.116D+00 0.995D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=3.41D-04 DE=-2.82D-08 OVMax= 4.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.82D-01  1.27D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.48D+00  1.34D+00
 E= -2747.58956239313     Delta-E=       -0.000000003332 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58956239313     IErMin=13 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02 0.244D-02 0.136D-02-0.366D-02-0.243D-01-0.250D-01
 Coeff-Com:  0.415D-01 0.107D+00-0.371D-02-0.148D+00-0.216D+00 0.304D+00
 Coeff-Com:  0.967D+00
 Coeff:     -0.122D-02 0.244D-02 0.136D-02-0.366D-02-0.243D-01-0.250D-01
 Coeff:      0.415D-01 0.107D+00-0.371D-02-0.148D+00-0.216D+00 0.304D+00
 Coeff:      0.967D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.93D-04 DE=-3.33D-09 OVMax= 2.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.81D-01  1.27D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.53D+00  1.55D+00  1.57D+00
 E= -2747.58956239533     Delta-E=       -0.000000002196 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58956239533     IErMin=14 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-03-0.744D-03-0.439D-03 0.279D-02 0.133D-01 0.135D-02
 Coeff-Com: -0.664D-01-0.502D-01 0.892D-01 0.962D-01-0.402D-01-0.694D+00
 Coeff-Com: -0.268D+00 0.192D+01
 Coeff:      0.371D-03-0.744D-03-0.439D-03 0.279D-02 0.133D-01 0.135D-02
 Coeff:     -0.664D-01-0.502D-01 0.892D-01 0.962D-01-0.402D-01-0.694D+00
 Coeff:     -0.268D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.92D-04 DE=-2.20D-09 OVMax= 5.06D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.78D-01  1.26D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.60D+00  1.87D+00  2.39D+00  2.95D+00
 E= -2747.58956239833     Delta-E=       -0.000000003000 Rises=F Damp=F
 DIIS: error= 9.01D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58956239833     IErMin=15 ErrMin= 9.01D-07
 ErrMax= 9.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 7.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-02-0.260D-02-0.147D-02 0.490D-02 0.297D-01 0.221D-01
 Coeff-Com: -0.827D-01-0.129D+00 0.690D-01 0.195D+00 0.166D+00-0.704D+00
 Coeff-Com: -0.103D+01 0.121D+01 0.126D+01
 Coeff:      0.130D-02-0.260D-02-0.147D-02 0.490D-02 0.297D-01 0.221D-01
 Coeff:     -0.827D-01-0.129D+00 0.690D-01 0.195D+00 0.166D+00-0.704D+00
 Coeff:     -0.103D+01 0.121D+01 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=3.56D-04 DE=-3.00D-09 OVMax= 5.85D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.25D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.76D-01  1.26D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.68D+00  2.11D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2747.58956240059     Delta-E=       -0.000000002264 Rises=F Damp=F
 DIIS: error= 4.43D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58956240059     IErMin=16 ErrMin= 4.43D-07
 ErrMax= 4.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 4.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.817D-03-0.448D-03 0.665D-03 0.656D-02 0.961D-02
 Coeff-Com:  0.311D-02-0.352D-01-0.153D-01 0.280D-01 0.101D+00 0.678D-01
 Coeff-Com: -0.338D+00-0.557D+00 0.660D+00 0.107D+01
 Coeff:      0.410D-03-0.817D-03-0.448D-03 0.665D-03 0.656D-02 0.961D-02
 Coeff:      0.311D-02-0.352D-01-0.153D-01 0.280D-01 0.101D+00 0.678D-01
 Coeff:     -0.338D+00-0.557D+00 0.660D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.27D-04 DE=-2.26D-09 OVMax= 3.94D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.74D-01  1.26D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00
 E= -2747.58956240115     Delta-E=       -0.000000000561 Rises=F Damp=F
 DIIS: error= 9.35D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58956240115     IErMin=17 ErrMin= 9.35D-08
 ErrMax= 9.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03 0.428D-03 0.243D-03-0.948D-03-0.518D-02-0.370D-02
 Coeff-Com:  0.190D-01 0.174D-01-0.117D-01-0.388D-01-0.170D-01 0.160D+00
 Coeff-Com:  0.172D+00-0.353D+00-0.161D+00 0.137D+00 0.109D+01
 Coeff:     -0.214D-03 0.428D-03 0.243D-03-0.948D-03-0.518D-02-0.370D-02
 Coeff:      0.190D-01 0.174D-01-0.117D-01-0.388D-01-0.170D-01 0.160D+00
 Coeff:      0.172D+00-0.353D+00-0.161D+00 0.137D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.10D-07 MaxDP=6.57D-05 DE=-5.61D-10 OVMax= 1.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.07D+00  2.09D+00  6.61D-01  7.73D-01  1.26D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.64D+00
 E= -2747.58956240139     Delta-E=       -0.000000000240 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58956240139     IErMin=18 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-04 0.182D-03 0.998D-04-0.289D-03-0.184D-02-0.187D-02
 Coeff-Com:  0.457D-02 0.675D-02-0.544D-03-0.123D-01-0.137D-01 0.298D-01
 Coeff-Com:  0.739D-01-0.248D-01-0.101D+00-0.804D-01 0.239D+00 0.883D+00
 Coeff:     -0.911D-04 0.182D-03 0.998D-04-0.289D-03-0.184D-02-0.187D-02
 Coeff:      0.457D-02 0.675D-02-0.544D-03-0.123D-01-0.137D-01 0.298D-01
 Coeff:      0.739D-01-0.248D-01-0.101D+00-0.804D-01 0.239D+00 0.883D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.56D-05 DE=-2.40D-10 OVMax= 1.29D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  1.07D+00  2.09D+00  6.61D-01  7.73D-01  1.26D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.78D+00  1.26D+00
 E= -2747.58956240123     Delta-E=        0.000000000159 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58956240139     IErMin=19 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-04-0.662D-04-0.388D-04 0.176D-03 0.917D-03 0.440D-03
 Coeff-Com: -0.369D-02-0.342D-02 0.351D-02 0.694D-02 0.126D-02-0.358D-01
 Coeff-Com: -0.270D-01 0.894D-01 0.189D-01-0.616D-01-0.249D+00 0.265D+00
 Coeff-Com:  0.994D+00
 Coeff:      0.331D-04-0.662D-04-0.388D-04 0.176D-03 0.917D-03 0.440D-03
 Coeff:     -0.369D-02-0.342D-02 0.351D-02 0.694D-02 0.126D-02-0.358D-01
 Coeff:     -0.270D-01 0.894D-01 0.189D-01-0.616D-01-0.249D+00 0.265D+00
 Coeff:      0.994D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.42D-08 MaxDP=9.56D-06 DE= 1.59D-10 OVMax= 6.52D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.07D+00  2.09D+00  6.61D-01  7.73D-01  1.26D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.85D+00  1.43D+00  1.66D+00
 E= -2747.58956240115     Delta-E=        0.000000000087 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58956240139     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04-0.561D-04-0.306D-04 0.979D-04 0.601D-03 0.515D-03
 Coeff-Com: -0.165D-02-0.236D-02 0.811D-03 0.406D-02 0.395D-02-0.130D-01
 Coeff-Com: -0.233D-01 0.185D-01 0.309D-01 0.131D-01-0.106D+00-0.198D+00
 Coeff-Com:  0.159D+00 0.111D+01
 Coeff:      0.281D-04-0.561D-04-0.306D-04 0.979D-04 0.601D-03 0.515D-03
 Coeff:     -0.165D-02-0.236D-02 0.811D-03 0.406D-02 0.395D-02-0.130D-01
 Coeff:     -0.233D-01 0.185D-01 0.309D-01 0.131D-01-0.106D+00-0.198D+00
 Coeff:      0.159D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=4.24D-06 DE= 8.73D-11 OVMax= 3.59D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58956240106     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 9.37D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58956240139     IErMin=20 ErrMin= 9.37D-09
 ErrMax= 9.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-14 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-07 0.988D-06-0.166D-04-0.664D-04 0.531D-04 0.431D-03
 Coeff-Com:  0.371D-03-0.849D-03-0.601D-03 0.799D-03 0.589D-02 0.662D-03
 Coeff-Com: -0.189D-01 0.261D-02 0.216D-01 0.431D-01-0.127D+00-0.245D+00
 Coeff-Com:  0.286D+00 0.103D+01
 Coeff:      0.284D-07 0.988D-06-0.166D-04-0.664D-04 0.531D-04 0.431D-03
 Coeff:      0.371D-03-0.849D-03-0.601D-03 0.799D-03 0.589D-02 0.662D-03
 Coeff:     -0.189D-01 0.261D-02 0.216D-01 0.431D-01-0.127D+00-0.245D+00
 Coeff:      0.286D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.68D-08 MaxDP=1.24D-05 DE= 8.64D-11 OVMax= 2.35D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  1.00D+00
 E= -2747.58956240108     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 7.81D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58956240139     IErMin=20 ErrMin= 7.81D-09
 ErrMax= 7.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-14 BMatP= 8.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-06-0.179D-05-0.142D-04 0.686D-05 0.441D-04 0.222D-03
 Coeff-Com: -0.228D-03-0.139D-03-0.286D-03 0.136D-02 0.248D-02-0.152D-02
 Coeff-Com: -0.525D-02-0.165D-02 0.207D-01 0.328D-01-0.464D-01-0.235D+00
 Coeff-Com:  0.380D-01 0.120D+01
 Coeff:     -0.155D-06-0.179D-05-0.142D-04 0.686D-05 0.441D-04 0.222D-03
 Coeff:     -0.228D-03-0.139D-03-0.286D-03 0.136D-02 0.248D-02-0.152D-02
 Coeff:     -0.525D-02-0.165D-02 0.207D-01 0.328D-01-0.464D-01-0.235D+00
 Coeff:      0.380D-01 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=3.41D-06 DE=-2.00D-11 OVMax= 1.98D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.44D-09    CP:  1.00D+00  1.34D+00
 E= -2747.58956240110     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.50D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58956240139     IErMin=20 ErrMin= 6.50D-09
 ErrMax= 6.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 3.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.41D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.42D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.51D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.59D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.168D-04 0.419D-04-0.106D-03-0.242D-03 0.736D-03 0.160D-02
 Coeff-Com: -0.176D-02-0.335D-02 0.170D-03 0.265D-01 0.321D-01-0.987D-01
 Coeff-Com: -0.234D+00 0.284D+00 0.993D+00
 Coeff:     -0.168D-04 0.419D-04-0.106D-03-0.242D-03 0.736D-03 0.160D-02
 Coeff:     -0.176D-02-0.335D-02 0.170D-03 0.265D-01 0.321D-01-0.987D-01
 Coeff:     -0.234D+00 0.284D+00 0.993D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=2.95D-06 DE=-2.55D-11 OVMax= 1.47D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.33D-09    CP:  1.00D+00  1.23D+00  1.86D+00
 E= -2747.58956240107     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 5.53D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.58956240139     IErMin=16 ErrMin= 5.53D-09
 ErrMax= 5.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.28D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.151D-04 0.542D-04-0.626D-03-0.328D-03 0.209D-02 0.794D-03
 Coeff-Com: -0.267D-02-0.113D-01 0.575D-02 0.420D-01 0.257D-01-0.141D+00
 Coeff-Com: -0.377D+00 0.374D+00 0.108D+01
 Coeff:      0.151D-04 0.542D-04-0.626D-03-0.328D-03 0.209D-02 0.794D-03
 Coeff:     -0.267D-02-0.113D-01 0.575D-02 0.420D-01 0.257D-01-0.141D+00
 Coeff:     -0.377D+00 0.374D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.41D-06 DE= 3.00D-11 OVMax= 1.58D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.32D-09    CP:  1.00D+00  1.14D+00  2.59D+00  2.15D+00
 E= -2747.58956240110     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 4.37D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58956240139     IErMin=16 ErrMin= 4.37D-09
 ErrMax= 4.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-15 BMatP= 1.32D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.90D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.255D-03-0.494D-03-0.171D-02-0.111D-02 0.399D-02 0.395D-02
 Coeff-Com: -0.627D-02-0.316D-01-0.215D-02 0.165D+00 0.149D+00-0.650D+00
 Coeff-Com: -0.691D+00 0.320D+00 0.174D+01
 Coeff:      0.255D-03-0.494D-03-0.171D-02-0.111D-02 0.399D-02 0.395D-02
 Coeff:     -0.627D-02-0.316D-01-0.215D-02 0.165D+00 0.149D+00-0.650D+00
 Coeff:     -0.691D+00 0.320D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=3.19D-06 DE=-3.00D-11 OVMax= 2.81D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.12D-09    CP:  1.00D+00  1.10D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58956240106     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 2.20D-09 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -2747.58956240139     IErMin=16 ErrMin= 2.20D-09
 ErrMax= 2.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-15 BMatP= 8.71D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.730D-03 0.206D-03-0.218D-02-0.961D-04 0.257D-02 0.525D-02
 Coeff-Com: -0.991D-02-0.376D-01-0.969D-02 0.161D+00 0.237D+00-0.485D+00
 Coeff-Com: -0.661D+00 0.546D+00 0.125D+01
 Coeff:      0.730D-03 0.206D-03-0.218D-02-0.961D-04 0.257D-02 0.525D-02
 Coeff:     -0.991D-02-0.376D-01-0.969D-02 0.161D+00 0.237D+00-0.485D+00
 Coeff:     -0.661D+00 0.546D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.30D-09 MaxDP=1.40D-06 DE= 4.82D-11 OVMax= 1.54D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.10D-09    CP:  1.00D+00  1.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.19D+00
 E= -2747.58956240113     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 7 EnMin= -2747.58956240139     IErMin=16 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-15 BMatP= 3.86D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.90D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.979D-04 0.368D-04-0.197D-03 0.393D-03 0.119D-02 0.166D-02
 Coeff-Com: -0.874D-02-0.203D-01 0.342D-01 0.162D+00-0.925D-01-0.340D+00
 Coeff-Com: -0.678D-01 0.443D+00 0.888D+00
 Coeff:     -0.979D-04 0.368D-04-0.197D-03 0.393D-03 0.119D-02 0.166D-02
 Coeff:     -0.874D-02-0.203D-01 0.342D-01 0.162D+00-0.925D-01-0.340D+00
 Coeff:     -0.678D-01 0.443D+00 0.888D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-09 MaxDP=3.32D-07 DE=-7.28D-11 OVMax= 9.03D-08

 Error on total polarization charges =  0.01454
 SCF Done:  E(UBHandHLYP) =  -2747.58956240     A.U. after   27 cycles
            NFock= 27  Conv=0.31D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739185237381D+03 PE=-9.642240828474D+03 EE= 2.587954654637D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 03:52:54 2021, MaxMem=  4294967296 cpu:      3751.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15512733D+03


 **** Warning!!: The largest beta MO coefficient is  0.15198331D+03

 Leave Link  801 at Sun Aug  1 03:52:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 03:52:55 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 03:52:56 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 03:57:18 2021, MaxMem=  4294967296 cpu:      4182.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 4.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-03 6.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-05 6.19D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-07 4.07D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-09 4.43D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 5.58D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-13 3.14D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-15 2.39D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-15 4.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 04:14:52 2021, MaxMem=  4294967296 cpu:     16853.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Sun Aug  1 04:15:01 2021, MaxMem=  4294967296 cpu:       136.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 04:15:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 04:18:31 2021, MaxMem=  4294967296 cpu:      3363.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.25573902D+00 2.97424989D+00-2.72197639D-01
 Polarizability= 1.75828943D+02-2.72147231D+00 1.54263466D+02
                -8.15710235D+00-1.47848246D+00 1.36867892D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000240719    0.000144208   -0.000210114
      2        6           0.000166814   -0.000497950   -0.000155042
      3        1           0.000027783    0.000014465   -0.000382645
      4        1          -0.000259838   -0.000211483    0.000097886
      5        1           0.000123952   -0.000075945    0.000076074
      6        6           0.000246203   -0.000021787    0.000105450
      7        7          -0.000066937    0.000119288   -0.000120226
      8        1          -0.000135940    0.000517332    0.000071286
      9        1           0.000291726    0.000037728    0.000011488
     10        1          -0.000022972   -0.000330192   -0.000121586
     11        8           0.000173731   -0.000322695    0.000326514
     12        1          -0.000166811    0.000357228    0.000422244
     13        8          -0.000061977   -0.000008788   -0.000357567
     14        1           0.000065743    0.000161062    0.000180596
     15        8           0.000289545    0.000050276    0.000030695
     16        1           0.000210073   -0.000093893    0.000225328
     17        6           0.000131188   -0.000173719    0.000123473
     18        6           0.000013258   -0.000189196   -0.000285778
     19        6          -0.000120689   -0.000008628   -0.000196732
     20        8           0.000066341   -0.000008474    0.000173488
     21        1          -0.000142805    0.000065593   -0.000020758
     22        1          -0.000316932    0.000295425   -0.000067825
     23        7          -0.000297617    0.000191054   -0.000216495
     24        1           0.000331311   -0.000206337   -0.000038459
     25       29          -0.000361109   -0.000222288    0.000387992
     26       17           0.000351887    0.000300658    0.000146357
     27        1          -0.000193186    0.000357974   -0.000027666
     28        1          -0.000102022   -0.000240914   -0.000177976
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000517332 RMS     0.000216314
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 04:18:31 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002843751 RMS     0.000455264
 Search for a local minimum.
 Step number  23 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45526D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0  0
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00090   0.00122   0.00157   0.00258   0.00310
     Eigenvalues ---    0.00425   0.00450   0.01108   0.01288   0.01307
     Eigenvalues ---    0.01763   0.02553   0.03442   0.03792   0.03950
     Eigenvalues ---    0.04215   0.04372   0.04534   0.04725   0.04769
     Eigenvalues ---    0.04847   0.04877   0.04994   0.05185   0.05558
     Eigenvalues ---    0.05711   0.05986   0.06224   0.06556   0.07102
     Eigenvalues ---    0.09178   0.10430   0.12683   0.12836   0.13258
     Eigenvalues ---    0.13325   0.14369   0.15184   0.15523   0.16295
     Eigenvalues ---    0.16743   0.17422   0.17471   0.18714   0.20146
     Eigenvalues ---    0.20335   0.20705   0.23508   0.24733   0.25956
     Eigenvalues ---    0.27287   0.29312   0.30227   0.33190   0.34051
     Eigenvalues ---    0.34927   0.35638   0.36004   0.36128   0.36187
     Eigenvalues ---    0.36294   0.36370   0.36912   0.36973   0.37104
     Eigenvalues ---    0.46118   0.47069   0.47470   0.47859   0.47904
     Eigenvalues ---    0.50496   0.53077   0.56064   0.56548   0.84671
     Eigenvalues ---    0.87753   0.92060   2.84237
 RFO step:  Lambda=-4.05821267D-04 EMin= 9.03785070D-04
 Quintic linear search produced a step of -0.58899.
 Iteration  1 RMS(Cart)=  0.10813271 RMS(Int)=  0.00344495
 Iteration  2 RMS(Cart)=  0.00579678 RMS(Int)=  0.00018235
 Iteration  3 RMS(Cart)=  0.00002062 RMS(Int)=  0.00018188
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00018188
 ITry= 1 IFail=0 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 6.29D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88235   0.00031   0.00087  -0.00331  -0.00243   2.87991
    R2        2.05203  -0.00027  -0.00085  -0.00030  -0.00115   2.05088
    R3        2.05203   0.00000   0.00037  -0.00075  -0.00038   2.05165
    R4        2.04932  -0.00011  -0.00005  -0.00036  -0.00041   2.04891
    R5        2.87258   0.00054   0.00022   0.00136   0.00158   2.87417
    R6        2.77960   0.00011  -0.00034  -0.00188  -0.00221   2.77739
    R7        2.05491   0.00045   0.00008   0.00144   0.00152   2.05643
    R8        2.47969   0.00061   0.00169   0.00080   0.00250   2.48219
    R9        2.28815  -0.00010  -0.00050  -0.00043  -0.00093   2.28721
   R10        1.91243   0.00008   0.00003   0.00047   0.00051   1.91294
   R11        1.90792  -0.00001   0.00044   0.00031   0.00075   1.90867
   R12        3.82382   0.00019  -0.00167  -0.00368  -0.00535   3.81847
   R13        1.81178  -0.00010   0.00038   0.00072   0.00110   1.81287
   R14        2.05711   0.00013  -0.00018   0.00014  -0.00003   2.05708
   R15        2.30318  -0.00045   0.00031  -0.00006   0.00025   2.30343
   R16        3.89984  -0.00018  -0.00622  -0.00065  -0.00688   3.89296
   R17        2.05083   0.00027  -0.00023   0.00090   0.00068   2.05151
   R18        2.86763  -0.00004  -0.00039  -0.00017  -0.00056   2.86708
   R19        2.87873   0.00018   0.00055  -0.00009   0.00047   2.87920
   R20        2.77929   0.00073  -0.00018  -0.00059  -0.00077   2.77852
   R21        2.46180  -0.00039  -0.00019  -0.00055  -0.00075   2.46105
   R22        2.04880   0.00003   0.00003   0.00012   0.00015   2.04896
   R23        2.05224   0.00005  -0.00019   0.00013  -0.00006   2.05218
   R24        1.81357  -0.00024   0.00010  -0.00017  -0.00006   1.81351
   R25        1.91192   0.00018   0.00019  -0.00007   0.00012   1.91204
   R26        1.90881  -0.00026  -0.00004  -0.00047  -0.00051   1.90829
   R27        4.30723   0.00005   0.00245  -0.00055   0.00190   4.30913
    A1        1.96100   0.00008   0.00002  -0.00509  -0.00507   1.95593
    A2        1.93770   0.00044  -0.00045   0.00682   0.00637   1.94407
    A3        1.90281  -0.00005  -0.00013   0.00254   0.00240   1.90521
    A4        1.89657  -0.00022  -0.00118  -0.00123  -0.00240   1.89417
    A5        1.86462  -0.00011   0.00251  -0.00217   0.00034   1.86496
    A6        1.89887  -0.00017  -0.00068  -0.00115  -0.00184   1.89703
    A7        1.98274   0.00065  -0.00285   0.00913   0.00628   1.98902
    A8        1.95714   0.00039  -0.00180   0.01011   0.00832   1.96547
    A9        1.90921  -0.00029   0.00198  -0.00077   0.00123   1.91044
   A10        1.89500  -0.00094  -0.00039  -0.00545  -0.00588   1.88912
   A11        1.83735   0.00017   0.00318  -0.00776  -0.00462   1.83273
   A12        1.87578  -0.00003   0.00032  -0.00727  -0.00699   1.86880
   A13        2.06342   0.00150   0.00063   0.00250   0.00313   2.06655
   A14        2.13891  -0.00114  -0.00027  -0.00522  -0.00549   2.13343
   A15        2.08026  -0.00036  -0.00024   0.00248   0.00224   2.08251
   A16        1.91698   0.00034  -0.00035   0.00403   0.00370   1.92068
   A17        1.90773   0.00022  -0.00030  -0.00179  -0.00206   1.90567
   A18        1.99298  -0.00080  -0.00129  -0.01394  -0.01522   1.97776
   A19        1.85875  -0.00017  -0.00175   0.00029  -0.00150   1.85725
   A20        1.86767   0.00030  -0.00125   0.00561   0.00435   1.87202
   A21        1.91476   0.00016   0.00487   0.00688   0.01171   1.92647
   A22        1.98119   0.00075   0.00469  -0.00195   0.00274   1.98393
   A23        2.00487  -0.00284   0.00233  -0.00421  -0.00188   2.00299
   A24        1.83161   0.00027  -0.00022   0.00431   0.00408   1.83569
   A25        1.91167  -0.00028   0.00008  -0.00135  -0.00127   1.91041
   A26        1.88085  -0.00004  -0.00038  -0.00278  -0.00316   1.87770
   A27        1.99297   0.00007   0.00020  -0.00358  -0.00338   1.98959
   A28        1.87064  -0.00058  -0.00012  -0.00188  -0.00200   1.86865
   A29        1.96815   0.00055   0.00036   0.00520   0.00555   1.97370
   A30        2.11641  -0.00140  -0.00008   0.00001  -0.00007   2.11633
   A31        2.07104   0.00108  -0.00014   0.00184   0.00170   2.07274
   A32        2.09509   0.00032   0.00021  -0.00173  -0.00153   2.09357
   A33        1.95867  -0.00004   0.00049  -0.00498  -0.00450   1.95418
   A34        1.86540   0.00005   0.00074  -0.00157  -0.00084   1.86456
   A35        1.89803  -0.00018  -0.00138   0.00344   0.00206   1.90009
   A36        1.90183  -0.00022  -0.00065  -0.00020  -0.00086   1.90097
   A37        1.93877   0.00038   0.00076   0.00268   0.00343   1.94220
   A38        1.89892   0.00000   0.00004   0.00060   0.00064   1.89956
   A39        1.98986  -0.00066   0.00085  -0.00377  -0.00292   1.98694
   A40        1.92116   0.00057   0.00110   0.00157   0.00267   1.92383
   A41        1.92456   0.00000   0.00095   0.00072   0.00167   1.92623
   A42        1.84675  -0.00018  -0.00052  -0.00065  -0.00117   1.84558
   A43        1.56413   0.00045   0.00500  -0.00147   0.00223   1.56636
   A44        1.66190  -0.00007   0.00366  -0.00929  -0.00701   1.65489
   A45        2.72056  -0.00012   0.02310   0.07266   0.09602   2.81657
    D1        1.09059   0.00047  -0.00524   0.01087   0.00562   1.09621
    D2       -3.03579   0.00002  -0.00936   0.01870   0.00934  -3.02645
    D3       -0.95653   0.00004  -0.00879   0.01546   0.00668  -0.94985
    D4       -1.03739   0.00037  -0.00340   0.01113   0.00773  -1.02966
    D5        1.11942  -0.00007  -0.00752   0.01896   0.01146   1.13087
    D6       -3.08451  -0.00005  -0.00695   0.01572   0.00879  -3.07572
    D7       -3.12906   0.00034  -0.00219   0.00671   0.00449  -3.12456
    D8       -0.97225  -0.00010  -0.00632   0.01454   0.00822  -0.96403
    D9        1.10701  -0.00008  -0.00575   0.01130   0.00555   1.11256
   D10       -0.78784  -0.00006  -0.04550   0.09639   0.05089  -0.73695
   D11        2.39097  -0.00007  -0.04991   0.10416   0.05423   2.44520
   D12       -2.97815  -0.00031  -0.04081   0.08077   0.03998  -2.93817
   D13        0.20065  -0.00032  -0.04522   0.08853   0.04333   0.24398
   D14        1.30064   0.00007  -0.04259   0.09548   0.05288   1.35352
   D15       -1.80374   0.00006  -0.04700   0.10324   0.05623  -1.74752
   D16       -0.54547  -0.00046  -0.00844  -0.11458  -0.12302  -0.66849
   D17        1.48789  -0.00034  -0.01093  -0.11297  -0.12391   1.36398
   D18       -2.64327  -0.00054  -0.00571  -0.11530  -0.12100  -2.76427
   D19        1.65975  -0.00004  -0.01369  -0.09961  -0.11333   1.54642
   D20       -2.59008   0.00008  -0.01618  -0.09800  -0.11422  -2.70429
   D21       -0.43805  -0.00012  -0.01097  -0.10033  -0.11130  -0.54936
   D22       -2.64426  -0.00032  -0.01002  -0.11495  -0.12495  -2.76921
   D23       -0.61091  -0.00021  -0.01250  -0.11334  -0.12584  -0.73674
   D24        1.54112  -0.00040  -0.00729  -0.11567  -0.12292   1.41820
   D25        0.05378  -0.00031  -0.03129   0.00910  -0.02219   0.03159
   D26       -3.12374  -0.00032  -0.02703   0.00144  -0.02560   3.13384
   D27        2.04285   0.00009   0.04148   0.00298   0.04468   2.08753
   D28       -1.51185   0.00005   0.06729   0.07517   0.14228  -1.36957
   D29       -0.08232  -0.00004   0.04363   0.00273   0.04658  -0.03574
   D30        2.64617  -0.00008   0.06943   0.07492   0.14418   2.79035
   D31       -2.09212  -0.00008   0.04391  -0.00412   0.03994  -2.05218
   D32        0.63637  -0.00012   0.06971   0.06807   0.13754   0.77391
   D33       -0.02069  -0.00075  -0.00529  -0.02579  -0.03108  -0.05177
   D34        3.08223  -0.00069  -0.00563  -0.02249  -0.02812   3.05411
   D35       -2.87711  -0.00010  -0.02186  -0.00827  -0.02967  -2.90678
   D36        1.62604  -0.00089  -0.05676  -0.01574  -0.07298   1.55306
   D37        1.76710  -0.00015   0.01144   0.00115   0.01259   1.77969
   D38       -1.33530  -0.00022   0.01179  -0.00227   0.00952  -1.32577
   D39       -2.42261  -0.00028   0.01150   0.00035   0.01185  -2.41076
   D40        0.75818  -0.00036   0.01185  -0.00307   0.00878   0.76696
   D41       -0.22951   0.00003   0.01201   0.00314   0.01516  -0.21435
   D42        2.95128  -0.00005   0.01237  -0.00028   0.01209   2.96337
   D43        0.96875  -0.00013   0.00138  -0.03758  -0.03619   0.93256
   D44       -1.09370  -0.00003   0.00060  -0.03247  -0.03188  -1.12558
   D45        3.09773  -0.00012   0.00049  -0.03474  -0.03425   3.06348
   D46       -1.07924  -0.00032   0.00148  -0.03983  -0.03835  -1.11759
   D47        3.14150  -0.00021   0.00069  -0.03473  -0.03403   3.10746
   D48        1.04974  -0.00030   0.00059  -0.03699  -0.03640   1.01334
   D49        3.06310  -0.00003   0.00119  -0.03864  -0.03744   3.02566
   D50        1.00065   0.00008   0.00040  -0.03354  -0.03313   0.96752
   D51       -1.09111  -0.00001   0.00030  -0.03580  -0.03550  -1.12661
   D52        2.60713  -0.00006  -0.00904   0.01095   0.00191   2.60904
   D53        0.57605  -0.00017  -0.00962   0.01038   0.00076   0.57681
   D54       -1.71278  -0.00004  -0.00952   0.01371   0.00418  -1.70859
   D55        2.53933  -0.00016  -0.01011   0.01314   0.00303   2.54236
   D56        0.49512  -0.00001  -0.00910   0.01129   0.00219   0.49731
   D57       -1.53596  -0.00013  -0.00968   0.01072   0.00104  -1.53492
   D58        3.13566  -0.00007   0.00911  -0.01220  -0.00310   3.13256
   D59       -0.04412  -0.00005   0.00876  -0.00891  -0.00014  -0.04426
         Item               Value     Threshold  Converged?
 Maximum Force            0.002844     0.000450     NO 
 RMS     Force            0.000455     0.000300     NO 
 Maximum Displacement     0.417778     0.001800     NO 
 RMS     Displacement     0.108237     0.001200     NO 
 Predicted change in Energy=-1.639639D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 04:18:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.556993   -1.440358   -0.343431
      2          6           0       -2.775748   -0.145512   -0.154852
      3          1           0       -4.394935   -1.514522    0.342269
      4          1           0       -2.921304   -2.309793   -0.206677
      5          1           0       -3.968333   -1.464958   -1.346308
      6          6           0       -2.128865   -0.008261    1.214808
      7          7           0       -1.734989    0.040362   -1.175822
      8          1           0       -3.454197    0.701797   -0.232244
      9          1           0       -1.296735   -0.846623   -1.390081
     10          1           0       -2.163667    0.361135   -2.032262
     11          8           0       -2.821988   -0.365531    2.271815
     12          1           0       -3.690445   -0.715355    2.062715
     13          8           0       -1.020310    0.454813    1.361763
     14          1           0        2.421728    1.180169    1.410202
     15          8           0        1.110570   -0.204382   -0.811275
     16          1           0        4.673426    1.274594    0.404502
     17          6           0        2.499588    1.361709    0.339715
     18          6           0        2.198875    0.025374   -0.312704
     19          6           0        3.883697    1.911033    0.017431
     20          8           0        3.098794   -0.916016   -0.311373
     21          1           0        3.997838    2.878142    0.494185
     22          1           0        3.930605   -0.656953    0.091045
     23          7           0        1.413536    2.279124   -0.035389
     24          1           0        4.021216    2.029514   -1.053257
     25         29           0       -0.270743    1.309775   -0.603468
     26         17           0       -1.485170    3.197214   -1.006563
     27          1           0        1.696734    2.855300   -0.817423
     28          1           0        1.217945    2.919768    0.720301
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523984   0.000000
     3  H    1.085279   2.177862   0.000000
     4  H    1.085688   2.169788   1.762211   0.000000
     5  H    1.084236   2.140738   1.742337   1.763172   0.000000
     6  C    2.553147   1.520943   2.857486   2.818800   3.473461
     7  N    2.491004   1.469731   3.434760   2.805319   2.698681
     8  H    2.147500   1.088216   2.475302   3.058480   2.490040
     9  H    2.560617   2.050567   3.611920   2.486067   2.742570
    10  H    2.835292   2.038628   3.759660   3.322744   2.657436
    11  O    2.921471   2.437060   2.741804   3.151657   3.951412
    12  H    2.516541   2.465562   2.023588   2.878186   3.501509
    13  O    3.596403   2.396263   4.038037   3.703624   4.439596
    14  H    6.759252   5.587538   7.407343   6.583473   7.444993
    15  O    4.851046   3.941805   5.775614   4.588496   5.260282
    16  H    8.698859   7.603931   9.487792   8.420290   9.233118
    17  C    6.708236   5.508674   7.470419   6.569972   7.257184
    18  C    5.939640   4.980060   6.802838   5.628541   6.428365
    19  C    8.168593   6.971892   8.965250   8.010845   8.655142
    20  O    6.676485   5.926923   7.545954   6.180222   7.163568
    21  H    8.742226   7.446154   9.474029   8.676428   9.257960
    22  H    7.540996   6.730321   8.373360   7.054727   8.069206
    23  N    6.215753   4.841821   6.947856   6.314929   6.685893
    24  H    8.364993   7.192815   9.237926   8.230726   8.725256
    25  Cu   4.293051   2.931581   5.087242   4.503796   4.682213
    26  Cl   5.122427   3.683045   5.699696   5.747123   5.293144
    27  H    6.802866   5.426506   7.586083   6.955391   7.144041
    28  H    6.553034   5.109934   7.163118   6.733571   7.098885
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423348   0.000000
     8  H    2.086780   2.069664   0.000000
     9  H    2.860199   1.012283   2.897039   0.000000
    10  H    3.268200   1.010024   2.240889   1.619459   0.000000
    11  O    1.313516   3.637653   2.794492   3.995914   4.414352
    12  H    1.912449   3.857854   2.707576   4.203436   4.500969
    13  O    1.210341   2.668684   2.919874   3.056598   3.582659
    14  H    4.707275   5.026428   6.119883   5.077050   5.791996
    15  O    3.825887   2.879236   4.689726   2.557852   3.539949
    16  H    6.969466   6.714800   8.172625   6.585052   7.315604
    17  C    4.905627   4.687692   6.017490   4.720275   5.326666
    18  C    4.589527   4.027466   5.693966   3.760374   4.701211
    19  C    6.424041   6.040936   7.441054   6.035117   6.570695
    20  O    5.521020   5.002738   6.750205   4.526488   5.682082
    21  H    6.810808   6.611144   7.797244   6.742169   7.119157
    22  H    6.196840   5.847236   7.515719   5.436432   6.533383
    23  N    4.398150   4.028132   5.120697   4.353281   4.523556
    24  H    6.864411   6.091440   7.636668   6.055263   6.480332
    25  Cu   2.914784   2.020647   3.262181   2.514254   2.554316
    26  Cl   3.952708   3.171241   3.271658   4.066352   3.091239
    27  H    5.192797   4.452982   5.613564   4.795104   4.753881
    28  H    4.474262   4.539392   5.258864   4.996302   5.055542
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959332   0.000000
    13  O    2.178808   2.998375   0.000000
    14  H    5.534268   6.432530   3.517970   0.000000
    15  O    4.999642   5.618777   3.114046   2.927640   0.000000
    16  H    7.896714   8.755792   5.831553   2.467892   4.044679
    17  C    5.919083   6.752735   3.775808   1.088559   2.388889
    18  C    5.660531   6.393386   3.653958   2.086054   1.218922
    19  C    7.431770   8.273375   5.289337   2.147400   3.584965
    20  O    6.483174   7.195160   4.652480   2.795752   2.170106
    21  H    7.758312   8.630365   5.639772   2.491249   4.420690
    22  H    7.101986   7.872185   5.230899   2.718805   2.995264
    23  N    5.500640   6.278500   3.347200   2.076990   2.619464
    24  H    7.976326   8.758613   5.807666   3.057512   3.677051
    25  Cu   4.193179   4.785817   2.270450   3.364679   2.060068
    26  Cl   5.022747   5.439844   3.653194   5.017278   4.283323
    27  H    6.351062   7.075766   4.230072   2.879929   3.115329
    28  H    5.433364   6.253678   3.390761   2.225143   3.481030
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.176546   0.000000
    18  C    2.863274   1.517191   0.000000
    19  C    1.085610   1.523608   2.550162   0.000000
    20  O    2.791186   2.443561   1.302333   2.952354   0.000000
    21  H    1.742362   2.137331   3.467798   1.084261   3.981563
    22  H    2.093063   2.486894   1.904593   2.569469   0.959669
    23  N    3.439399   1.470328   2.402717   2.497995   3.622869
    24  H    1.766449   2.168337   2.808188   1.085966   3.174492
    25  Cu   5.045993   2.926949   2.798793   4.243395   4.048857
    26  Cl   6.604231   4.589101   4.910621   5.614941   6.197957
    27  H    3.585028   2.052890   2.918110   2.524169   4.055204
    28  H    3.840139   2.053048   3.225963   2.935610   4.394904
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.558643   0.000000
    23  N    2.705160   3.869389   0.000000
    24  H    1.765020   2.921428   2.810402   0.000000
    25  Cu   4.678184   4.690597   2.024635   4.375071   0.000000
    26  Cl   5.693631   6.737208   3.191953   5.629031   2.280295
    27  H    2.648758   4.260448   1.011809   2.478055   2.511053
    28  H    2.789385   4.532927   1.009826   3.434587   2.561374
                   26         27         28
    26  Cl   0.000000
    27  H    3.205806   0.000000
    28  H    3.219607   1.611829   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.702343    1.309288   -0.933739
      2          6           0        2.689109    0.337265   -0.341238
      3          1           0        4.587989    1.403367   -0.313568
      4          1           0        3.270901    2.296064   -1.071038
      5          1           0        4.031447    0.936808   -1.897336
      6          6           0        2.135352    0.768504    1.008078
      7          7           0        1.556829    0.081960   -1.242830
      8          1           0        3.171385   -0.620288   -0.154911
      9          1           0        1.294573    0.934953   -1.720681
     10          1           0        1.843319   -0.569924   -1.959153
     11          8           0        2.966360    1.269756    1.893231
     12          1           0        3.869339    1.340349    1.577062
     13          8           0        0.970096    0.626553    1.302958
     14          1           0       -2.533344    0.722168    1.607713
     15          8           0       -1.141346    1.042595   -0.947819
     16          1           0       -4.827228    0.821317    0.702861
     17          6           0       -2.729038    0.245070    0.649047
     18          6           0       -2.211907    1.219540   -0.392516
     19          6           0       -4.217005   -0.059362    0.527981
     20          8           0       -2.896844    2.289631   -0.678585
     21          1           0       -4.489928   -0.785838    1.285192
     22          1           0       -3.730560    2.354003   -0.207691
     23          7           0       -1.886377   -0.957303    0.571038
     24          1           0       -4.457995   -0.465005   -0.450130
     25         29           0       -0.088028   -0.600188   -0.287772
     26         17           0        0.678839   -2.738453   -0.089065
     27          1           0       -2.341108   -1.667514    0.011951
     28          1           0       -1.768654   -1.364009    1.487815
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7273570      0.3498647      0.2882336
 Leave Link  202 at Sun Aug  1 04:18:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.5401698429 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2180
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    292.913 Ang**2
 GePol: Cavity volume                                =    304.253 Ang**3
 Leave Link  301 at Sun Aug  1 04:18:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.61D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.38D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 04:18:33 2021, MaxMem=  4294967296 cpu:        14.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 04:18:33 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.003449    0.000770   -0.004526 Ang=  -0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05431403185    
 Leave Link  401 at Sun Aug  1 04:18:35 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14257200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2170.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1952   1604.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2137.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.09D-10 for   1954   1249.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for     69.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1994    966.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     20.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.61D-16 for   2178    266.
 E= -2747.56499443850    
 DIIS: error= 3.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56499443850     IErMin= 1 ErrMin= 3.59D-03
 ErrMax= 3.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-02 BMatP= 9.00D-02
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.62D-03 MaxDP=1.30D+00              OVMax= 2.31D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.54D-03    CP:  1.06D+00
 E= -2747.58867957994     Delta-E=       -0.023685141441 Rises=F Damp=F
 DIIS: error= 6.15D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58867957994     IErMin= 2 ErrMin= 6.15D-04
 ErrMax= 6.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 9.00D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03
 Coeff-Com: -0.867D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.862D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.60D-04 MaxDP=1.62D-01 DE=-2.37D-02 OVMax= 7.59D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.86D-04    CP:  1.06D+00  1.09D+00
 E= -2747.58960616218     Delta-E=       -0.000926582244 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58960616218     IErMin= 3 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 1.75D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.307D-01 0.253D+00 0.778D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.306D-01 0.252D+00 0.778D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.27D-04 MaxDP=1.01D-01 DE=-9.27D-04 OVMax= 2.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  1.07D+00  1.13D+00  8.54D-01
 E= -2747.58967335127     Delta-E=       -0.000067189088 Rises=F Damp=F
 DIIS: error= 1.79D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58967335127     IErMin= 4 ErrMin= 1.79D-04
 ErrMax= 1.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 3.07D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
 Coeff-Com:  0.118D-02-0.847D-01 0.408D+00 0.676D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.118D-02-0.846D-01 0.407D+00 0.676D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.26D-02 DE=-6.72D-05 OVMax= 1.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  1.07D+00  1.12D+00  9.28D-01  8.05D-01
 E= -2747.58971385257     Delta-E=       -0.000040501296 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58971385257     IErMin= 5 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.48D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com:  0.191D-02-0.472D-01 0.128D+00 0.272D+00 0.645D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.191D-02-0.471D-01 0.128D+00 0.272D+00 0.646D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=2.98D-03 DE=-4.05D-05 OVMax= 1.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.93D-05    CP:  1.07D+00  1.12D+00  9.24D-01  8.72D-01  1.06D+00
 E= -2747.58972357124     Delta-E=       -0.000009718672 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58972357124     IErMin= 6 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 1.36D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com:  0.222D-03 0.168D-01-0.117D+00-0.178D+00 0.225D+00 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.221D-03 0.168D-01-0.117D+00-0.178D+00 0.225D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.09D-05 MaxDP=8.21D-03 DE=-9.72D-06 OVMax= 1.90D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  1.07D+00  1.12D+00  9.00D-01  8.43D-01  1.70D+00
                    CP:  1.74D+00
 E= -2747.58973761057     Delta-E=       -0.000014039327 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58973761057     IErMin= 7 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 7.60D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.994D-03 0.317D-01-0.104D+00-0.206D+00-0.294D+00 0.326D+00
 Coeff-Com:  0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.993D-03 0.317D-01-0.104D+00-0.205D+00-0.294D+00 0.325D+00
 Coeff:      0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.08D-02 DE=-1.40D-05 OVMax= 2.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  1.07D+00  1.13D+00  8.38D-01  9.67D-01  2.34D+00
                    CP:  2.82D+00  1.73D+00
 E= -2747.58975276989     Delta-E=       -0.000015159320 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58975276989     IErMin= 8 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 5.05D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com: -0.990D-03 0.790D-02 0.363D-01 0.169D-01-0.444D+00-0.796D+00
 Coeff-Com:  0.891D+00 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.989D-03 0.789D-02 0.363D-01 0.169D-01-0.443D+00-0.795D+00
 Coeff:      0.890D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=2.02D-02 DE=-1.52D-05 OVMax= 3.82D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.55D-05    CP:  1.07D+00  1.14D+00  7.64D-01  1.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00
 E= -2747.58976878505     Delta-E=       -0.000016015168 Rises=F Damp=F
 DIIS: error= 5.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58976878505     IErMin= 9 ErrMin= 5.73D-05
 ErrMax= 5.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-03-0.263D-01 0.116D+00 0.201D+00 0.372D-01-0.695D+00
 Coeff-Com: -0.745D+00 0.691D+00 0.142D+01
 Coeff:      0.433D-03-0.263D-01 0.116D+00 0.201D+00 0.372D-01-0.695D+00
 Coeff:     -0.745D+00 0.691D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=2.62D-02 DE=-1.60D-05 OVMax= 4.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.87D-05    CP:  1.07D+00  1.14D+00  6.91D-01  1.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00
 E= -2747.58977721869     Delta-E=       -0.000008433632 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58977721869     IErMin=10 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-03-0.109D-01 0.346D-01 0.685D-01 0.797D-01-0.933D-01
 Coeff-Com: -0.452D+00 0.655D-01 0.498D+00 0.809D+00
 Coeff:      0.328D-03-0.109D-01 0.346D-01 0.685D-01 0.797D-01-0.933D-01
 Coeff:     -0.452D+00 0.655D-01 0.498D+00 0.809D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.20D-05 MaxDP=7.58D-03 DE=-8.43D-06 OVMax= 8.80D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.62D-06    CP:  1.07D+00  1.14D+00  6.75D-01  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.25D+00
 E= -2747.58977762116     Delta-E=       -0.000000402471 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58977762116     IErMin=11 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 1.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.189D-02-0.124D-01-0.191D-01 0.158D-01 0.107D+00
 Coeff-Com:  0.145D-01-0.117D+00-0.132D+00 0.242D+00 0.900D+00
 Coeff:      0.116D-04 0.189D-02-0.124D-01-0.191D-01 0.158D-01 0.107D+00
 Coeff:      0.145D-01-0.117D+00-0.132D+00 0.242D+00 0.900D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.49D-03 DE=-4.02D-07 OVMax= 2.52D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  1.07D+00  1.15D+00  6.71D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.45D+00
 E= -2747.58977768094     Delta-E=       -0.000000059780 Rises=F Damp=F
 DIIS: error= 5.89D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58977768094     IErMin=12 ErrMin= 5.89D-06
 ErrMax= 5.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-04 0.189D-02-0.702D-02-0.134D-01-0.548D-02 0.249D-01
 Coeff-Com:  0.770D-01-0.410D-01-0.905D-01-0.697D-01 0.211D+00 0.912D+00
 Coeff:     -0.438D-04 0.189D-02-0.702D-02-0.134D-01-0.548D-02 0.249D-01
 Coeff:      0.770D-01-0.410D-01-0.905D-01-0.697D-01 0.211D+00 0.912D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=4.00D-04 DE=-5.98D-08 OVMax= 8.85D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.07D+00  1.15D+00  6.72D-01  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.57D+00  1.56D+00
 E= -2747.58977770762     Delta-E=       -0.000000026681 Rises=F Damp=F
 DIIS: error= 5.04D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58977770762     IErMin=13 ErrMin= 5.04D-06
 ErrMax= 5.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-05-0.905D-03 0.565D-02 0.884D-02-0.604D-02-0.473D-01
 Coeff-Com: -0.109D-01 0.534D-01 0.589D-01-0.932D-01-0.397D+00-0.592D-01
 Coeff-Com:  0.149D+01
 Coeff:     -0.298D-05-0.905D-03 0.565D-02 0.884D-02-0.604D-02-0.473D-01
 Coeff:     -0.109D-01 0.534D-01 0.589D-01-0.932D-01-0.397D+00-0.592D-01
 Coeff:      0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=7.01D-04 DE=-2.67D-08 OVMax= 1.28D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.07D+00  1.15D+00  6.71D-01  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.75D+00  2.06D+00  2.25D+00
 E= -2747.58977774088     Delta-E=       -0.000000033262 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58977774088     IErMin=14 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-04-0.189D-02 0.728D-02 0.138D-01 0.160D-02-0.249D-01
 Coeff-Com: -0.793D-01 0.531D-01 0.904D-01 0.491D-01-0.297D+00-0.940D+00
 Coeff-Com:  0.231D+00 0.190D+01
 Coeff:      0.399D-04-0.189D-02 0.728D-02 0.138D-01 0.160D-02-0.249D-01
 Coeff:     -0.793D-01 0.531D-01 0.904D-01 0.491D-01-0.297D+00-0.940D+00
 Coeff:      0.231D+00 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.96D-06 MaxDP=1.77D-03 DE=-3.33D-08 OVMax= 2.34D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.07D+00  1.15D+00  6.68D-01  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  2.05D+00  2.83D+00  3.00D+00  2.94D+00
 E= -2747.58977777853     Delta-E=       -0.000000037649 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58977777853     IErMin=15 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.448D-03 0.827D-03 0.225D-02 0.259D-02 0.114D-01
 Coeff-Com: -0.322D-01 0.581D-03 0.161D-01 0.637D-01 0.299D-01-0.442D+00
 Coeff-Com: -0.617D+00 0.100D+01 0.963D+00
 Coeff:      0.192D-04-0.448D-03 0.827D-03 0.225D-02 0.259D-02 0.114D-01
 Coeff:     -0.322D-01 0.581D-03 0.161D-01 0.637D-01 0.299D-01-0.442D+00
 Coeff:     -0.617D+00 0.100D+01 0.963D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=6.65D-04 DE=-3.76D-08 OVMax= 1.39D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.07D+00  1.15D+00  6.68D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2747.58977778769     Delta-E=       -0.000000009166 Rises=F Damp=F
 DIIS: error= 4.31D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58977778769     IErMin=16 ErrMin= 4.31D-07
 ErrMax= 4.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 2.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-05 0.374D-03-0.185D-02-0.321D-02 0.936D-03 0.133D-01
 Coeff-Com:  0.884D-02-0.167D-01-0.196D-01 0.153D-01 0.105D+00 0.786D-01
 Coeff-Com: -0.380D+00-0.919D-01 0.470D+00 0.820D+00
 Coeff:     -0.345D-05 0.374D-03-0.185D-02-0.321D-02 0.936D-03 0.133D-01
 Coeff:      0.884D-02-0.167D-01-0.196D-01 0.153D-01 0.105D+00 0.786D-01
 Coeff:     -0.380D+00-0.919D-01 0.470D+00 0.820D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.44D-04 DE=-9.17D-09 OVMax= 4.84D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.07D+00  1.15D+00  6.68D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.44D+00
 E= -2747.58977778868     Delta-E=       -0.000000000982 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58977778868     IErMin=17 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 6.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-05 0.129D-03-0.510D-03-0.947D-03 0.428D-04 0.175D-02
 Coeff-Com:  0.517D-02-0.367D-02-0.649D-02-0.186D-02 0.237D-01 0.710D-01
 Coeff-Com: -0.112D-01-0.150D+00-0.204D-01 0.191D+00 0.902D+00
 Coeff:     -0.254D-05 0.129D-03-0.510D-03-0.947D-03 0.428D-04 0.175D-02
 Coeff:      0.517D-02-0.367D-02-0.649D-02-0.186D-02 0.237D-01 0.710D-01
 Coeff:     -0.112D-01-0.150D+00-0.204D-01 0.191D+00 0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.97D-07 MaxDP=9.13D-05 DE=-9.82D-10 OVMax= 7.91D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.07D+00  1.15D+00  6.68D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.52D+00  1.23D+00
 E= -2747.58977778877     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58977778877     IErMin=18 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 4.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-06-0.396D-04 0.198D-03 0.348D-03-0.109D-03-0.159D-02
 Coeff-Com: -0.825D-03 0.196D-02 0.190D-02-0.184D-02-0.105D-01-0.105D-02
 Coeff-Com:  0.512D-01-0.106D-01-0.704D-01-0.817D-01 0.162D+00 0.961D+00
 Coeff:      0.276D-06-0.396D-04 0.198D-03 0.348D-03-0.109D-03-0.159D-02
 Coeff:     -0.825D-03 0.196D-02 0.190D-02-0.184D-02-0.105D-01-0.105D-02
 Coeff:      0.512D-01-0.106D-01-0.704D-01-0.817D-01 0.162D+00 0.961D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.68D-05 DE=-9.09D-11 OVMax= 3.01D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.07D+00  1.15D+00  6.68D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.52D+00  1.29D+00  1.14D+00
 E= -2747.58977778877     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58977778877     IErMin=19 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-06-0.241D-04 0.104D-03 0.195D-03-0.949D-04-0.387D-03
 Coeff-Com: -0.100D-02 0.103D-02 0.119D-02-0.280D-03-0.607D-02-0.124D-01
 Coeff-Com:  0.888D-02 0.275D-01-0.547D-02-0.508D-01-0.173D+00 0.157D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.367D-06-0.241D-04 0.104D-03 0.195D-03-0.949D-04-0.387D-03
 Coeff:     -0.100D-02 0.103D-02 0.119D-02-0.280D-03-0.607D-02-0.124D-01
 Coeff:      0.888D-02 0.275D-01-0.547D-02-0.508D-01-0.173D+00 0.157D+00
 Coeff:      0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=2.34D-05 DE=-4.55D-12 OVMax= 2.40D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.07D+00  1.15D+00  6.68D-01  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.50D+00  1.25D+00  1.11D+00  1.92D+00
 E= -2747.58977778877     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58977778877     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 6.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-06 0.202D-04-0.975D-04-0.171D-03 0.403D-04 0.736D-03
 Coeff-Com:  0.472D-03-0.929D-03-0.925D-03 0.640D-03 0.481D-02 0.607D-03
 Coeff-Com: -0.246D-01 0.544D-02 0.350D-01 0.394D-01-0.925D-01-0.476D+00
 Coeff-Com:  0.340D-01 0.147D+01
 Coeff:     -0.174D-06 0.202D-04-0.975D-04-0.171D-03 0.403D-04 0.736D-03
 Coeff:      0.472D-03-0.929D-03-0.925D-03 0.640D-03 0.481D-02 0.607D-03
 Coeff:     -0.246D-01 0.544D-02 0.350D-01 0.394D-01-0.925D-01-0.476D+00
 Coeff:      0.340D-01 0.147D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.83D-05 DE= 0.00D+00 OVMax= 3.34D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58977778838     Delta-E=        0.000000000390 Rises=F Damp=F
 DIIS: error= 8.63D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58977778877     IErMin=20 ErrMin= 8.63D-08
 ErrMax= 8.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 4.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.819D-04-0.149D-03 0.185D-03 0.203D-03 0.851D-03
 Coeff-Com: -0.107D-02-0.785D-03 0.536D-03 0.576D-02 0.948D-02-0.905D-02
 Coeff-Com: -0.236D-01 0.731D-02 0.491D-01 0.148D+00-0.178D+00-0.973D+00
 Coeff-Com:  0.171D+00 0.179D+01
 Coeff:      0.161D-04-0.819D-04-0.149D-03 0.185D-03 0.203D-03 0.851D-03
 Coeff:     -0.107D-02-0.785D-03 0.536D-03 0.576D-02 0.948D-02-0.905D-02
 Coeff:     -0.236D-01 0.731D-02 0.491D-01 0.148D+00-0.178D+00-0.973D+00
 Coeff:      0.171D+00 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=7.11D-05 DE= 3.90D-10 OVMax= 5.13D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.00D+00
 E= -2747.58977778849     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 4.47D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58977778877     IErMin=20 ErrMin= 4.47D-08
 ErrMax= 4.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 2.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-05 0.803D-05 0.768D-05-0.185D-03 0.850D-04 0.150D-03
 Coeff-Com: -0.213D-04-0.118D-03-0.450D-03 0.262D-02 0.105D-01-0.928D-02
 Coeff-Com: -0.179D-01-0.103D-01 0.802D-01 0.244D+00-0.182D+00-0.846D+00
 Coeff-Com:  0.249D+00 0.148D+01
 Coeff:      0.259D-05 0.803D-05 0.768D-05-0.185D-03 0.850D-04 0.150D-03
 Coeff:     -0.213D-04-0.118D-03-0.450D-03 0.262D-02 0.105D-01-0.928D-02
 Coeff:     -0.179D-01-0.103D-01 0.802D-01 0.244D+00-0.182D+00-0.846D+00
 Coeff:      0.249D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.66D-07 MaxDP=3.93D-05 DE=-1.07D-10 OVMax= 4.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.69D+00
 E= -2747.58977778840     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58977778877     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 8.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-05-0.620D-04 0.109D-03-0.157D-03 0.198D-03-0.545D-04
 Coeff-Com: -0.105D-03-0.851D-03-0.164D-02 0.710D-03 0.552D-02-0.694D-03
 Coeff-Com: -0.103D-01-0.407D-01 0.396D-01 0.253D+00-0.196D-01-0.494D+00
 Coeff-Com: -0.181D-01 0.129D+01
 Coeff:      0.554D-05-0.620D-04 0.109D-03-0.157D-03 0.198D-03-0.545D-04
 Coeff:     -0.105D-03-0.851D-03-0.164D-02 0.710D-03 0.552D-02-0.694D-03
 Coeff:     -0.103D-01-0.407D-01 0.396D-01 0.253D+00-0.196D-01-0.494D+00
 Coeff:     -0.181D-01 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.64D-08 MaxDP=1.29D-05 DE= 8.82D-11 OVMax= 1.33D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.74D+00  2.06D+00
 E= -2747.58977778849     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 2.63D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58977778877     IErMin=20 ErrMin= 2.63D-09
 ErrMax= 2.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 1.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-05 0.205D-04-0.161D-04-0.577D-05 0.210D-04-0.590D-05
 Coeff-Com: -0.931D-04-0.594D-03-0.971D-03 0.182D-02 0.184D-02-0.475D-03
 Coeff-Com: -0.137D-01-0.192D-01 0.538D-01 0.898D-01-0.996D-01-0.170D+00
 Coeff-Com:  0.191D+00 0.965D+00
 Coeff:     -0.592D-05 0.205D-04-0.161D-04-0.577D-05 0.210D-04-0.590D-05
 Coeff:     -0.931D-04-0.594D-03-0.971D-03 0.182D-02 0.184D-02-0.475D-03
 Coeff:     -0.137D-01-0.192D-01 0.538D-01 0.898D-01-0.996D-01-0.170D+00
 Coeff:      0.191D+00 0.965D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.34D-06 DE=-9.00D-11 OVMax= 1.94D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.02D-09    CP:  1.00D+00  1.77D+00  2.06D+00  9.54D-01
 E= -2747.58977778840     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 1.47D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58977778877     IErMin=20 ErrMin= 1.47D-09
 ErrMax= 1.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-15 BMatP= 2.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.162D-04-0.151D-04 0.207D-04 0.174D-06 0.938D-05
 Coeff-Com: -0.151D-03-0.337D-03 0.276D-03 0.662D-03 0.570D-03-0.106D-02
 Coeff-Com: -0.103D-01-0.668D-02 0.349D-01 0.191D-01-0.617D-01-0.100D+00
 Coeff-Com:  0.365D+00 0.759D+00
 Coeff:     -0.115D-04 0.162D-04-0.151D-04 0.207D-04 0.174D-06 0.938D-05
 Coeff:     -0.151D-03-0.337D-03 0.276D-03 0.662D-03 0.570D-03-0.106D-02
 Coeff:     -0.103D-01-0.668D-02 0.349D-01 0.191D-01-0.617D-01-0.100D+00
 Coeff:      0.365D+00 0.759D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=2.03D-06 DE= 8.64D-11 OVMax= 4.43D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.60D-10    CP:  1.00D+00  1.79D+00  2.02D+00  8.91D-01  1.37D+00
 E= -2747.58977778851     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.24D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58977778877     IErMin=20 ErrMin= 1.24D-09
 ErrMax= 1.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-15 BMatP= 6.66D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.70D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.71D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.16D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.63D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.143D-03 0.219D-03-0.476D-03-0.332D-03 0.377D-03 0.361D-02
 Coeff-Com:  0.205D-02-0.189D-01-0.176D-01 0.378D-01 0.396D-01-0.911D-01
 Coeff-Com: -0.263D+00 0.144D+00 0.116D+01
 Coeff:      0.143D-03 0.219D-03-0.476D-03-0.332D-03 0.377D-03 0.361D-02
 Coeff:      0.205D-02-0.189D-01-0.176D-01 0.378D-01 0.396D-01-0.911D-01
 Coeff:     -0.263D+00 0.144D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.79D-09 MaxDP=1.46D-06 DE=-1.06D-10 OVMax= 3.33D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.09D-10    CP:  1.00D+00  1.80D+00  1.98D+00  8.60D-01  1.64D+00
                    CP:  2.01D+00
 E= -2747.58977778843     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 1.02D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -2747.58977778877     IErMin=16 ErrMin= 1.02D-09
 ErrMax= 1.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-16 BMatP= 2.40D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.38D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.158D-03-0.151D-03-0.233D-03 0.268D-04 0.184D-02 0.233D-02
 Coeff-Com: -0.997D-02-0.127D-01 0.200D-01 0.250D-01-0.378D-01-0.143D+00
 Coeff-Com: -0.567D-01 0.389D+00 0.822D+00
 Coeff:      0.158D-03-0.151D-03-0.233D-03 0.268D-04 0.184D-02 0.233D-02
 Coeff:     -0.997D-02-0.127D-01 0.200D-01 0.250D-01-0.378D-01-0.143D+00
 Coeff:     -0.567D-01 0.389D+00 0.822D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.19D-10 MaxDP=1.40D-07 DE= 7.73D-11 OVMax= 1.96D-08

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58977779     A.U. after   27 cycles
            NFock= 27  Conv=0.72D-09     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179329109D+03 PE=-9.642335218632D+03 EE= 2.588025941892D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 04:22:33 2021, MaxMem=  4294967296 cpu:      3780.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12403926D+03


 **** Warning!!: The largest beta MO coefficient is  0.12277705D+03

 Leave Link  801 at Sun Aug  1 04:22:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 04:22:34 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 04:22:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 04:26:57 2021, MaxMem=  4294967296 cpu:      4191.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.63D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-03 5.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 5.95D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.84D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-09 4.06D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-11 4.87D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-15 2.86D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-16 1.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 04:44:29 2021, MaxMem=  4294967296 cpu:     16785.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Sun Aug  1 04:44:38 2021, MaxMem=  4294967296 cpu:       144.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 04:44:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 04:48:13 2021, MaxMem=  4294967296 cpu:      3424.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.51348662D+00 2.60856075D+00-5.01836647D-01
 Polarizability= 1.77527271D+02-3.47639663D+00 1.53644527D+02
                -8.10690540D+00-1.73579614D+00 1.36000854D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000096875   -0.000193980   -0.000196264
      2        6          -0.000448083    0.000139938    0.000437102
      3        1          -0.000560785    0.000150141   -0.000206718
      4        1           0.000249750    0.000026742    0.000010251
      5        1          -0.000013176    0.000050630   -0.000102809
      6        6           0.000026753    0.000128291   -0.000126372
      7        7           0.000073659   -0.000288793    0.000083888
      8        1          -0.000131391    0.000160584   -0.000096161
      9        1          -0.000151513   -0.000093703    0.000044572
     10        1           0.000036060   -0.000106097    0.000264484
     11        8          -0.000068265    0.000094938   -0.000074066
     12        1           0.000900414   -0.000073922   -0.000029102
     13        8          -0.000093560    0.000233786   -0.000195941
     14        1           0.000078631   -0.000178721   -0.000040322
     15        8           0.000081042    0.000015904    0.000079350
     16        1          -0.000031596    0.000018093   -0.000165011
     17        6          -0.000133463   -0.000105064    0.000034352
     18        6          -0.000164583    0.000142979   -0.000046239
     19        6           0.000007067    0.000105482    0.000151839
     20        8           0.000058714   -0.000067453   -0.000137806
     21        1          -0.000039804    0.000026921   -0.000028457
     22        1           0.000123803   -0.000065387    0.000152846
     23        7          -0.000166152   -0.000004072    0.000135085
     24        1           0.000157325    0.000053886    0.000169742
     25       29           0.000035383   -0.000219284   -0.000220172
     26       17           0.000299273    0.000040735    0.000190756
     27        1          -0.000261790    0.000016472   -0.000158582
     28        1           0.000039413   -0.000009045    0.000069756
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000900414 RMS     0.000185338
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 04:48:13 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002121106 RMS     0.000455544
 Search for a local minimum.
 Step number  24 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45554D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.15D-04 DEPred=-1.64D-04 R= 1.31D+00
 TightC=F SS=  1.41D+00  RLast= 4.93D-01 DXNew= 1.0576D+00 1.4779D+00
 Trust test= 1.31D+00 RLast= 4.93D-01 DXMaxT set to 1.06D+00
 ITU=  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0  0
 ITU=  0  0  1  0
     Eigenvalues ---    0.00116   0.00220   0.00273   0.00288   0.00349
     Eigenvalues ---    0.00441   0.00977   0.01261   0.01329   0.01546
     Eigenvalues ---    0.01885   0.02770   0.03366   0.03862   0.04070
     Eigenvalues ---    0.04409   0.04490   0.04524   0.04757   0.04795
     Eigenvalues ---    0.04817   0.04862   0.05166   0.05330   0.05637
     Eigenvalues ---    0.05723   0.06021   0.06283   0.06773   0.07066
     Eigenvalues ---    0.09281   0.10206   0.12768   0.13218   0.13280
     Eigenvalues ---    0.13702   0.14468   0.15545   0.15679   0.16222
     Eigenvalues ---    0.16795   0.17102   0.17370   0.18491   0.20079
     Eigenvalues ---    0.20331   0.20734   0.23792   0.24686   0.25942
     Eigenvalues ---    0.27668   0.29314   0.30216   0.33141   0.33847
     Eigenvalues ---    0.34819   0.35881   0.36047   0.36135   0.36224
     Eigenvalues ---    0.36276   0.36327   0.36575   0.36908   0.37015
     Eigenvalues ---    0.46877   0.47092   0.47435   0.47847   0.48045
     Eigenvalues ---    0.49401   0.53317   0.56082   0.56235   0.76118
     Eigenvalues ---    0.87387   0.91035   2.88773
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23
 RFO step:  Lambda=-5.30863574D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.15D-04 SmlDif=  1.00D-05
 RMS Error=  0.1775609848D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.58522    0.41478
 Iteration  1 RMS(Cart)=  0.06985971 RMS(Int)=  0.00137680
 Iteration  2 RMS(Cart)=  0.00243767 RMS(Int)=  0.00018874
 Iteration  3 RMS(Cart)=  0.00000386 RMS(Int)=  0.00018872
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018872
 ITry= 1 IFail=0 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87991   0.00016   0.00101  -0.00184  -0.00083   2.87908
    R2        2.05088   0.00030   0.00048   0.00155   0.00202   2.05290
    R3        2.05165   0.00013   0.00016   0.00120   0.00136   2.05301
    R4        2.04891   0.00009   0.00017   0.00041   0.00058   2.04949
    R5        2.87417  -0.00002  -0.00066   0.00291   0.00225   2.87642
    R6        2.77739  -0.00044   0.00092   0.00061   0.00153   2.77892
    R7        2.05643   0.00021  -0.00063   0.00146   0.00083   2.05726
    R8        2.48219  -0.00053  -0.00104  -0.00174  -0.00278   2.47941
    R9        2.28721  -0.00002   0.00039   0.00082   0.00121   2.28843
   R10        1.91294   0.00001  -0.00021   0.00047   0.00026   1.91320
   R11        1.90867  -0.00028  -0.00031  -0.00004  -0.00035   1.90832
   R12        3.81847  -0.00003   0.00222  -0.00377  -0.00155   3.81692
   R13        1.81287  -0.00078  -0.00045  -0.00065  -0.00111   1.81177
   R14        2.05708  -0.00002   0.00001  -0.00010  -0.00009   2.05699
   R15        2.30343  -0.00027  -0.00010  -0.00028  -0.00038   2.30304
   R16        3.89296  -0.00020   0.00285   0.00507   0.00792   3.90088
   R17        2.05151  -0.00010  -0.00028   0.00016  -0.00012   2.05139
   R18        2.86708  -0.00005   0.00023   0.00003   0.00027   2.86734
   R19        2.87920   0.00014  -0.00019   0.00067   0.00047   2.87968
   R20        2.77852   0.00029   0.00032  -0.00021   0.00011   2.77863
   R21        2.46105   0.00022   0.00031   0.00060   0.00091   2.46196
   R22        2.04896   0.00001  -0.00006   0.00011   0.00004   2.04900
   R23        2.05218  -0.00014   0.00003  -0.00010  -0.00008   2.05210
   R24        1.81351   0.00016   0.00003   0.00002   0.00005   1.81356
   R25        1.91204   0.00007  -0.00005   0.00018   0.00013   1.91217
   R26        1.90829   0.00003   0.00021  -0.00005   0.00016   1.90846
   R27        4.30913  -0.00016  -0.00079   0.00402   0.00323   4.31236
    A1        1.95593   0.00020   0.00210  -0.00614  -0.00405   1.95188
    A2        1.94407  -0.00026  -0.00264   0.00686   0.00422   1.94829
    A3        1.90521  -0.00012  -0.00100  -0.00149  -0.00250   1.90271
    A4        1.89417   0.00021   0.00100   0.00901   0.00999   1.90416
    A5        1.86496  -0.00016  -0.00014  -0.00607  -0.00624   1.85872
    A6        1.89703   0.00013   0.00077  -0.00266  -0.00189   1.89514
    A7        1.98902   0.00144  -0.00261   0.01805   0.01545   2.00447
    A8        1.96547  -0.00006  -0.00345   0.00690   0.00345   1.96892
    A9        1.91044  -0.00039  -0.00051  -0.00103  -0.00153   1.90891
   A10        1.88912  -0.00151   0.00244  -0.01046  -0.00808   1.88105
   A11        1.83273   0.00000   0.00192  -0.00869  -0.00679   1.82593
   A12        1.86880   0.00048   0.00290  -0.00732  -0.00445   1.86435
   A13        2.06655   0.00094  -0.00130   0.00999   0.00869   2.07524
   A14        2.13343  -0.00073   0.00228  -0.00957  -0.00729   2.12613
   A15        2.08251  -0.00021  -0.00093  -0.00065  -0.00159   2.08092
   A16        1.92068   0.00028  -0.00153   0.00222   0.00073   1.92141
   A17        1.90567   0.00024   0.00085  -0.00231  -0.00154   1.90413
   A18        1.97776  -0.00126   0.00631  -0.01756  -0.01128   1.96648
   A19        1.85725  -0.00014   0.00062   0.00005   0.00069   1.85794
   A20        1.87202   0.00033  -0.00180   0.01809   0.01631   1.88833
   A21        1.92647   0.00062  -0.00486   0.00087  -0.00404   1.92242
   A22        1.98393  -0.00032  -0.00114  -0.00068  -0.00181   1.98212
   A23        2.00299  -0.00212   0.00078  -0.00198  -0.00120   2.00179
   A24        1.83569  -0.00015  -0.00169   0.00006  -0.00163   1.83407
   A25        1.91041  -0.00014   0.00053  -0.00163  -0.00110   1.90930
   A26        1.87770   0.00001   0.00131   0.00043   0.00174   1.87944
   A27        1.98959   0.00049   0.00140   0.00075   0.00215   1.99175
   A28        1.86865  -0.00041   0.00083  -0.00069   0.00013   1.86878
   A29        1.97370   0.00016  -0.00230   0.00102  -0.00128   1.97242
   A30        2.11633  -0.00120   0.00003   0.00061   0.00065   2.11698
   A31        2.07274   0.00062  -0.00070   0.00043  -0.00028   2.07246
   A32        2.09357   0.00057   0.00063  -0.00105  -0.00042   2.09315
   A33        1.95418   0.00004   0.00186  -0.00048   0.00139   1.95557
   A34        1.86456   0.00004   0.00035   0.00022   0.00057   1.86513
   A35        1.90009  -0.00017  -0.00086  -0.00081  -0.00167   1.89842
   A36        1.90097  -0.00008   0.00036  -0.00055  -0.00020   1.90078
   A37        1.94220   0.00025  -0.00142   0.00183   0.00041   1.94261
   A38        1.89956  -0.00010  -0.00027  -0.00028  -0.00055   1.89901
   A39        1.98694   0.00013   0.00121  -0.00043   0.00078   1.98772
   A40        1.92383   0.00044  -0.00111   0.00252   0.00141   1.92524
   A41        1.92623  -0.00013  -0.00069   0.00036  -0.00033   1.92590
   A42        1.84558  -0.00004   0.00049   0.00025   0.00073   1.84631
   A43        1.56636   0.00069  -0.00093   0.01648   0.01686   1.58323
   A44        1.65489   0.00000   0.00291  -0.00061   0.00372   1.65860
   A45        2.81657  -0.00023  -0.03982  -0.00865  -0.04868   2.76789
    D1        1.09621   0.00076  -0.00233   0.05720   0.05485   1.15106
    D2       -3.02645  -0.00018  -0.00388   0.06306   0.05920  -2.96724
    D3       -0.94985   0.00013  -0.00277   0.05756   0.05478  -0.89508
    D4       -1.02966   0.00053  -0.00321   0.04498   0.04176  -0.98790
    D5        1.13087  -0.00042  -0.00475   0.05084   0.04611   1.17698
    D6       -3.07572  -0.00011  -0.00365   0.04534   0.04168  -3.03404
    D7       -3.12456   0.00061  -0.00186   0.04496   0.04309  -3.08147
    D8       -0.96403  -0.00034  -0.00341   0.05082   0.04744  -0.91658
    D9        1.11256  -0.00003  -0.00230   0.04532   0.04302   1.15558
   D10       -0.73695   0.00011  -0.02111   0.12940   0.10829  -0.62866
   D11        2.44520   0.00008  -0.02249   0.13601   0.11352   2.55872
   D12       -2.93817   0.00032  -0.01658   0.11536   0.09880  -2.83937
   D13        0.24398   0.00030  -0.01797   0.12198   0.10403   0.34801
   D14        1.35352   0.00044  -0.02193   0.13251   0.11055   1.46407
   D15       -1.74752   0.00041  -0.02332   0.13912   0.11578  -1.63174
   D16       -0.66849  -0.00026   0.05103  -0.09724  -0.04620  -0.71469
   D17        1.36398  -0.00014   0.05140  -0.09724  -0.04584   1.31814
   D18       -2.76427  -0.00004   0.05019  -0.11017  -0.05996  -2.82423
   D19        1.54642   0.00040   0.04700  -0.07674  -0.02975   1.51667
   D20       -2.70429   0.00053   0.04737  -0.07675  -0.02940  -2.73369
   D21       -0.54936   0.00063   0.04616  -0.08968  -0.04352  -0.59287
   D22       -2.76921  -0.00007   0.05182  -0.09525  -0.04342  -2.81263
   D23       -0.73674   0.00006   0.05219  -0.09525  -0.04306  -0.77981
   D24        1.41820   0.00016   0.05098  -0.10818  -0.05719   1.36101
   D25        0.03159   0.00034   0.00920   0.02889   0.03810   0.06969
   D26        3.13384   0.00035   0.01062   0.02225   0.03286  -3.11648
   D27        2.08753   0.00009  -0.01853   0.03053   0.01176   2.09928
   D28       -1.36957   0.00003  -0.05902   0.02571  -0.03316  -1.40272
   D29       -0.03574   0.00030  -0.01932   0.02618   0.00667  -0.02907
   D30        2.79035   0.00025  -0.05980   0.02136  -0.03824   2.75211
   D31       -2.05218  -0.00004  -0.01657   0.01553  -0.00120  -2.05338
   D32        0.77391  -0.00009  -0.05705   0.01071  -0.04611   0.72780
   D33       -0.05177   0.00109   0.01289  -0.00335   0.00954  -0.04223
   D34        3.05411   0.00091   0.01166  -0.00359   0.00807   3.06219
   D35       -2.90678   0.00154   0.01230   0.01397   0.02572  -2.88106
   D36        1.55306  -0.00041   0.03027  -0.02797   0.00286   1.55592
   D37        1.77969   0.00004  -0.00522   0.00129  -0.00393   1.77576
   D38       -1.32577   0.00022  -0.00395   0.00150  -0.00245  -1.32822
   D39       -2.41076   0.00005  -0.00491  -0.00024  -0.00516  -2.41592
   D40        0.76696   0.00023  -0.00364  -0.00004  -0.00368   0.76328
   D41       -0.21435   0.00028  -0.00629   0.00108  -0.00521  -0.21956
   D42        2.96337   0.00046  -0.00501   0.00128  -0.00373   2.95964
   D43        0.93256   0.00003   0.01501  -0.01216   0.00285   0.93541
   D44       -1.12558   0.00000   0.01322  -0.01179   0.00143  -1.12415
   D45        3.06348   0.00002   0.01420  -0.01222   0.00198   3.06546
   D46       -1.11759   0.00000   0.01591  -0.01160   0.00431  -1.11328
   D47        3.10746  -0.00003   0.01412  -0.01123   0.00289   3.11035
   D48        1.01334  -0.00001   0.01510  -0.01166   0.00344   1.01678
   D49        3.02566   0.00005   0.01553  -0.01207   0.00346   3.02911
   D50        0.96752   0.00002   0.01374  -0.01171   0.00203   0.96956
   D51       -1.12661   0.00004   0.01472  -0.01214   0.00259  -1.12402
   D52        2.60904   0.00022  -0.00079   0.00124   0.00045   2.60949
   D53        0.57681   0.00008  -0.00032  -0.00078  -0.00109   0.57572
   D54       -1.70859  -0.00014  -0.00174   0.00119  -0.00055  -1.70914
   D55        2.54236  -0.00027  -0.00126  -0.00083  -0.00209   2.54027
   D56        0.49731   0.00029  -0.00091   0.00235   0.00144   0.49875
   D57       -1.53492   0.00016  -0.00043   0.00033  -0.00010  -1.53502
   D58        3.13256   0.00021   0.00128   0.00278   0.00407   3.13663
   D59       -0.04426  -0.00001   0.00006   0.00259   0.00265  -0.04162
         Item               Value     Threshold  Converged?
 Maximum Force            0.002121     0.000450     NO 
 RMS     Force            0.000456     0.000300     NO 
 Maximum Displacement     0.290434     0.001800     NO 
 RMS     Displacement     0.069937     0.001200     NO 
 Predicted change in Energy=-1.869677D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 04:48:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.622808   -1.384333   -0.329478
      2          6           0       -2.769271   -0.135937   -0.144640
      3          1           0       -4.482937   -1.387595    0.334091
      4          1           0       -3.046300   -2.291009   -0.168662
      5          1           0       -4.014072   -1.398366   -1.340890
      6          6           0       -2.084105   -0.024368    1.209979
      7          7           0       -1.737740    0.008270   -1.182734
      8          1           0       -3.403061    0.747112   -0.205525
      9          1           0       -1.319327   -0.891288   -1.384531
     10          1           0       -2.172290    0.320178   -2.039268
     11          8           0       -2.714764   -0.454784    2.276973
     12          1           0       -3.557833   -0.868193    2.083267
     13          8           0       -0.995783    0.491920    1.334405
     14          1           0        2.397084    1.168793    1.412236
     15          8           0        1.138189   -0.219505   -0.833901
     16          1           0        4.663612    1.304173    0.441801
     17          6           0        2.488804    1.360225    0.344622
     18          6           0        2.216521    0.024120   -0.320946
     19          6           0        3.869971    1.932683    0.049979
     20          8           0        3.131028   -0.903757   -0.314236
     21          1           0        3.962179    2.896581    0.537901
     22          1           0        3.953002   -0.636272    0.102688
     23          7           0        1.396802    2.265718   -0.042225
     24          1           0        4.023055    2.064368   -1.017006
     25         29           0       -0.265395    1.282371   -0.645544
     26         17           0       -1.437716    3.171361   -1.160254
     27          1           0        1.683785    2.851670   -0.815655
     28          1           0        1.179499    2.897423    0.715171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523544   0.000000
     3  H    1.086350   2.175427   0.000000
     4  H    1.086409   2.172937   1.769984   0.000000
     5  H    1.084545   2.138755   1.739400   1.762814   0.000000
     6  C    2.566524   1.522134   2.894817   2.822079   3.481318
     7  N    2.494167   1.470540   3.432973   2.833258   2.680545
     8  H    2.146325   1.088656   2.452405   3.059218   2.503090
     9  H    2.581134   2.051882   3.634338   2.533770   2.742387
    10  H    2.816513   2.038147   3.726717   3.328867   2.614056
    11  O    2.912420   2.443121   2.787716   3.076161   3.958216
    12  H    2.468190   2.474187   2.045779   2.712426   3.494866
    13  O    3.631817   2.393123   4.085762   3.769419   4.454263
    14  H    6.766913   5.551342   7.418369   6.640775   7.434577
    15  O    4.927307   3.968666   5.858814   4.716314   5.309665
    16  H    8.745724   7.593785   9.535018   8.528818   9.261960
    17  C    6.733410   5.488645   7.493717   6.650740   7.262105
    18  C    6.006794   4.991475   6.877845   5.751547   6.471788
    19  C    8.202946   6.956766   8.993111   8.106922   8.671133
    20  O    6.770930   5.952465   7.656820   6.332854   7.235407
    21  H    8.752749   7.414475   9.471837   8.748091   9.251865
    22  H    7.624911   6.745403   8.472491   7.197362   8.132588
    23  N    6.213040   4.809844   6.932506   6.365603   6.662552
    24  H    8.415786   7.192917   9.278654   8.346542   8.757331
    25  Cu   4.299236   2.920940   5.086852   4.553009   4.660733
    26  Cl   5.120465   3.707118   5.682474   5.779989   5.249061
    27  H    6.807350   5.404235   7.571113   7.017083   7.127710
    28  H    6.518196   5.053051   7.111243   6.749693   7.046586
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.417873   0.000000
     8  H    2.082902   2.067393   0.000000
     9  H    2.840408   1.012421   2.901095   0.000000
    10  H    3.268654   1.009837   2.249374   1.619839   0.000000
    11  O    1.312046   3.624715   2.842728   3.942637   4.418685
    12  H    1.909594   3.840272   2.805661   4.127598   4.508576
    13  O    1.210983   2.668409   2.869058   3.067663   3.577057
    14  H    4.641723   5.017714   6.036277   5.086998   5.788972
    15  O    3.820825   2.905949   4.685313   2.606506   3.564188
    16  H    6.920029   6.730215   8.111754   6.629562   7.338494
    17  C    4.855660   4.693003   5.949171   4.749857   5.337642
    18  C    4.565245   4.047112   5.667075   3.804130   4.722493
    19  C    6.373905   6.055525   7.373456   6.079593   6.593485
    20  O    5.504014   5.029015   6.740289   4.577264   5.709547
    21  H    6.748421   6.617553   7.708415   6.777758   7.135220
    22  H    6.168240   5.869608   7.491355   5.484005   6.559114
    23  N    4.350772   4.027678   5.037014   4.375595   4.528987
    24  H    6.827861   6.118968   7.585569   6.116537   6.516864
    25  Cu   2.908305   2.019829   3.213263   2.526197   2.550398
    26  Cl   4.030943   3.177367   3.263597   4.070557   3.072703
    27  H    5.154782   4.463912   5.538720   4.832395   4.772315
    28  H    4.408266   4.523222   5.145034   5.000721   5.046148
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958746   0.000000
    13  O    2.177057   2.995798   0.000000
    14  H    5.432748   6.329347   3.460601   0.000000
    15  O    4.957634   5.566264   3.124342   2.925290   0.000000
    16  H    7.803987   8.660586   5.786644   2.469256   4.046927
    17  C    5.839979   6.674620   3.725046   1.088513   2.389273
    18  C    5.594292   6.318198   3.643888   2.084898   1.218719
    19  C    7.349710   8.194598   5.234607   2.146781   3.588286
    20  O    6.410088   7.105642   4.657950   2.795505   2.170175
    21  H    7.670566   8.550571   5.567603   2.489827   4.423433
    22  H    7.015665   7.771044   5.223066   2.719202   2.995675
    23  N    5.448374   6.235986   3.281148   2.078284   2.621062
    24  H    7.911676   8.699510   5.761116   3.057296   3.684027
    25  Cu   4.190252   4.786594   2.253547   3.366920   2.064258
    26  Cl   5.156966   5.597617   3.687551   5.033257   4.270804
    27  H    6.312227   7.050936   4.167885   2.881730   3.119315
    28  H    5.370456   6.204343   3.301779   2.226337   3.480887
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177699   0.000000
    18  C    2.865061   1.517332   0.000000
    19  C    1.085548   1.523859   2.552273   0.000000
    20  O    2.792017   2.443800   1.302814   2.953656   0.000000
    21  H    1.742701   2.137424   3.469291   1.084283   3.982401
    22  H    2.094109   2.487651   1.905505   2.570837   0.959696
    23  N    3.439606   1.470386   2.402995   2.497194   3.623134
    24  H    1.765312   2.168818   2.812593   1.085925   3.177950
    25  Cu   5.047564   2.927815   2.801512   4.243573   4.052729
    26  Cl   6.578691   4.578474   4.895203   5.583058   6.180271
    27  H    3.585430   2.053949   2.919518   2.524534   4.055757
    28  H    3.840862   2.052941   3.225651   2.934594   4.395124
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.559571   0.000000
    23  N    2.704754   3.869974   0.000000
    24  H    1.764659   2.924394   2.808548   0.000000
    25  Cu   4.677457   4.694243   2.023330   4.374964   0.000000
    26  Cl   5.667284   6.719593   3.178785   5.573686   2.282004
    27  H    2.650512   4.261272   1.011876   2.476403   2.508175
    28  H    2.788321   4.533702   1.009912   3.432234   2.558839
                   26         27         28
    26  Cl   0.000000
    27  H    3.156694   0.000000
    28  H    3.231420   1.612398   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 8.91D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.781630    1.170302   -0.922746
      2          6           0        2.698950    0.298021   -0.299758
      3          1           0        4.668290    1.222238   -0.297211
      4          1           0        3.422871    2.177536   -1.115245
      5          1           0        4.093522    0.728891   -1.863021
      6          6           0        2.104543    0.841190    0.991962
      7          7           0        1.588582    0.020901   -1.223216
      8          1           0        3.125700   -0.664352   -0.022463
      9          1           0        1.356443    0.854915   -1.748124
     10          1           0        1.884855   -0.668899   -1.898620
     11          8           0        2.886733    1.477123    1.831744
     12          1           0        3.782050    1.592996    1.508980
     13          8           0        0.943449    0.661766    1.285469
     14          1           0       -2.501329    0.833833    1.567702
     15          8           0       -1.141634    0.994603   -1.017391
     16          1           0       -4.808819    0.864531    0.689199
     17          6           0       -2.707700    0.293784    0.645412
     18          6           0       -2.207509    1.200605   -0.463542
     19          6           0       -4.196151   -0.023207    0.566838
     20          8           0       -2.902298    2.246462   -0.811069
     21          1           0       -4.454851   -0.697825    1.375314
     22          1           0       -3.730208    2.338897   -0.334586
     23          7           0       -1.862399   -0.909280    0.633577
     24          1           0       -4.449661   -0.495289   -0.377675
     25         29           0       -0.077481   -0.608886   -0.270688
     26         17           0        0.629030   -2.766136   -0.036900
     27          1           0       -2.321433   -1.656063    0.128111
     28          1           0       -1.729861   -1.254558    1.573331
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7206942      0.3513777      0.2884306
 Leave Link  202 at Sun Aug  1 04:48:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.6686326565 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2189
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    292.180 Ang**2
 GePol: Cavity volume                                =    304.017 Ang**3
 Leave Link  301 at Sun Aug  1 04:48:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.40D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 04:48:14 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 04:48:14 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999733    0.022814    0.003187    0.001822 Ang=   2.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05335882128    
 Leave Link  401 at Sun Aug  1 04:48:17 2021, MaxMem=  4294967296 cpu:        41.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14375163.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2180.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   1935   1851.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2165.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.11D-08 for   2164   1944.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for   1044.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.44D-15 for   1519    264.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    702.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.45D-16 for   2163    514.
 E= -2747.57845479032    
 DIIS: error= 3.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57845479032     IErMin= 1 ErrMin= 3.15D-03
 ErrMax= 3.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.79D-03 MaxDP=2.28D-01              OVMax= 2.03D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.57D-03    CP:  9.89D-01
 E= -2747.58920173331     Delta-E=       -0.010746942986 Rises=F Damp=F
 DIIS: error= 4.55D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58920173331     IErMin= 2 ErrMin= 4.55D-04
 ErrMax= 4.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 4.28D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
 Coeff-Com: -0.710D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.707D-01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.06D-04 MaxDP=2.90D-02 DE=-1.07D-02 OVMax= 7.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.91D-04    CP:  9.87D-01  1.09D+00
 E= -2747.58960050727     Delta-E=       -0.000398773964 Rises=F Damp=F
 DIIS: error= 4.79D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58960050727     IErMin= 2 ErrMin= 4.55D-04
 ErrMax= 4.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 1.02D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03
 Coeff-Com: -0.478D-01 0.492D+00 0.556D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.475D-01 0.489D+00 0.558D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.67D-02 DE=-3.99D-04 OVMax= 3.93D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  9.87D-01  1.09D+00  9.42D-01
 E= -2747.58971426179     Delta-E=       -0.000113754513 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58971426179     IErMin= 4 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 6.25D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.758D-03-0.919D-01 0.200D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.757D-03-0.918D-01 0.200D+00 0.891D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.84D-05 MaxDP=4.87D-03 DE=-1.14D-04 OVMax= 1.81D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  9.87D-01  1.09D+00  1.08D+00  9.51D-01
 E= -2747.58973358692     Delta-E=       -0.000019325133 Rises=F Damp=F
 DIIS: error= 8.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58973358692     IErMin= 5 ErrMin= 8.72D-05
 ErrMax= 8.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 6.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-02-0.586D-01 0.682D-01 0.392D+00 0.596D+00
 Coeff:      0.207D-02-0.586D-01 0.682D-01 0.392D+00 0.596D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.26D-05 MaxDP=7.00D-03 DE=-1.93D-05 OVMax= 4.92D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  9.86D-01  1.10D+00  1.09D+00  1.00D+00  1.06D+00
 E= -2747.58973637697     Delta-E=       -0.000002790050 Rises=F Damp=F
 DIIS: error= 8.57D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58973637697     IErMin= 6 ErrMin= 8.57D-05
 ErrMax= 8.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 6.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-03 0.125D-01-0.406D-01-0.162D+00 0.126D+00 0.106D+01
 Coeff:      0.202D-03 0.125D-01-0.406D-01-0.162D+00 0.126D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=5.47D-03 DE=-2.79D-06 OVMax= 8.68D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.66D-05    CP:  9.86D-01  1.10D+00  1.11D+00  9.47D-01  1.71D+00
                    CP:  1.63D+00
 E= -2747.58973938919     Delta-E=       -0.000003012222 Rises=F Damp=F
 DIIS: error= 7.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58973938919     IErMin= 7 ErrMin= 7.17D-05
 ErrMax= 7.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-03 0.219D-01-0.357D-01-0.175D+00-0.105D+00 0.432D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.511D-03 0.219D-01-0.357D-01-0.175D+00-0.105D+00 0.432D+00
 Coeff:      0.863D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.19D-05 MaxDP=6.22D-03 DE=-3.01D-06 OVMax= 7.68D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.96D-06    CP:  9.86D-01  1.10D+00  1.12D+00  9.57D-01  2.02D+00
                    CP:  2.58D+00  1.50D+00
 E= -2747.58974150376     Delta-E=       -0.000002114569 Rises=F Damp=F
 DIIS: error= 6.49D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58974150376     IErMin= 8 ErrMin= 6.49D-05
 ErrMax= 6.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-03 0.316D-04 0.171D-01 0.544D-01-0.160D+00-0.686D+00
 Coeff-Com:  0.400D+00 0.138D+01
 Coeff:     -0.403D-03 0.316D-04 0.171D-01 0.544D-01-0.160D+00-0.686D+00
 Coeff:      0.400D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.56D-05 MaxDP=9.47D-03 DE=-2.11D-06 OVMax= 1.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  9.85D-01  1.11D+00  1.13D+00  8.73D-01  2.85D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00
 E= -2747.58974453166     Delta-E=       -0.000003027904 Rises=F Damp=F
 DIIS: error= 4.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58974453166     IErMin= 9 ErrMin= 4.53D-05
 ErrMax= 4.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 8.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-03-0.274D-01 0.542D-01 0.252D+00 0.224D-01-0.958D+00
 Coeff-Com: -0.890D+00 0.957D+00 0.159D+01
 Coeff:      0.362D-03-0.274D-01 0.542D-01 0.252D+00 0.224D-01-0.958D+00
 Coeff:     -0.890D+00 0.957D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=2.02D-02 DE=-3.03D-06 OVMax= 2.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.26D-05    CP:  9.84D-01  1.12D+00  1.16D+00  7.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58974758988     Delta-E=       -0.000003058212 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58974758988     IErMin=10 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 5.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.838D-02 0.782D-02 0.499D-01 0.742D-01 0.225D-01
 Coeff-Com: -0.438D+00-0.308D+00 0.455D+00 0.114D+01
 Coeff:      0.288D-03-0.838D-02 0.782D-02 0.499D-01 0.742D-01 0.225D-01
 Coeff:     -0.438D+00-0.308D+00 0.455D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.05D-05 MaxDP=9.79D-03 DE=-3.06D-06 OVMax= 1.16D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  9.83D-01  1.12D+00  1.18D+00  7.42D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2747.58974811334     Delta-E=       -0.000000523465 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58974811334     IErMin=11 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.976D-05 0.270D-02-0.654D-02-0.284D-01 0.761D-02 0.140D+00
 Coeff-Com:  0.588D-01-0.170D+00-0.172D+00 0.168D+00 0.100D+01
 Coeff:     -0.976D-05 0.270D-02-0.654D-02-0.284D-01 0.761D-02 0.140D+00
 Coeff:      0.588D-01-0.170D+00-0.172D+00 0.168D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.95D-03 DE=-5.23D-07 OVMax= 2.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  9.83D-01  1.12D+00  1.18D+00  7.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.19D+00
 E= -2747.58974813718     Delta-E=       -0.000000023842 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58974813718     IErMin=12 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-04 0.165D-02-0.270D-02-0.132D-01-0.602D-02 0.410D-01
 Coeff-Com:  0.525D-01-0.734D-02-0.103D+00-0.600D-01 0.297D+00 0.800D+00
 Coeff:     -0.313D-04 0.165D-02-0.270D-02-0.132D-01-0.602D-02 0.410D-01
 Coeff:      0.525D-01-0.734D-02-0.103D+00-0.600D-01 0.297D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=5.49D-04 DE=-2.38D-08 OVMax= 3.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.23D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.41D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.25D+00  1.35D+00
 E= -2747.58974814186     Delta-E=       -0.000000004674 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58974814186     IErMin=13 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 3.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-05-0.601D-03 0.170D-02 0.721D-02-0.426D-02-0.386D-01
 Coeff-Com: -0.164D-01 0.661D-01 0.346D-01-0.682D-01-0.297D+00 0.195D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.285D-05-0.601D-03 0.170D-02 0.721D-02-0.426D-02-0.386D-01
 Coeff:     -0.164D-01 0.661D-01 0.346D-01-0.682D-01-0.297D+00 0.195D+00
 Coeff:      0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=3.87D-04 DE=-4.67D-09 OVMax= 3.89D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.29D+00  1.69D+00  1.83D+00
 E= -2747.58974814703     Delta-E=       -0.000000005176 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58974814703     IErMin=14 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04-0.151D-02 0.273D-02 0.130D-01 0.338D-02-0.464D-01
 Coeff-Com: -0.452D-01 0.274D-01 0.953D-01 0.192D-01-0.347D+00-0.541D+00
 Coeff-Com:  0.438D+00 0.138D+01
 Coeff:      0.227D-04-0.151D-02 0.273D-02 0.130D-01 0.338D-02-0.464D-01
 Coeff:     -0.452D-01 0.274D-01 0.953D-01 0.192D-01-0.347D+00-0.541D+00
 Coeff:      0.438D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.30D-04 DE=-5.18D-09 OVMax= 6.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.45D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.32D+00  2.05D+00  2.60D+00  2.16D+00
 E= -2747.58974815289     Delta-E=       -0.000000005855 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58974815289     IErMin=15 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-05 0.189D-03-0.960D-03-0.374D-02 0.613D-02 0.255D-01
 Coeff-Com:  0.101D-01-0.724D-01 0.120D-02 0.719D-01 0.196D+00-0.394D+00
 Coeff-Com: -0.103D+01 0.499D+00 0.169D+01
 Coeff:      0.934D-05 0.189D-03-0.960D-03-0.374D-02 0.613D-02 0.255D-01
 Coeff:      0.101D-01-0.724D-01 0.120D-02 0.719D-01 0.196D+00-0.394D+00
 Coeff:     -0.103D+01 0.499D+00 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.70D-06 MaxDP=5.68D-04 DE=-5.86D-09 OVMax= 9.22D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.43D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.37D+00  2.51D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58974815757     Delta-E=       -0.000000004685 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58974815757     IErMin=16 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 8.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-05 0.528D-03-0.115D-02-0.519D-02 0.101D-02 0.215D-01
 Coeff-Com:  0.183D-01-0.335D-01-0.262D-01 0.165D-01 0.168D+00 0.399D-01
 Coeff-Com: -0.468D+00-0.274D+00 0.533D+00 0.101D+01
 Coeff:     -0.403D-05 0.528D-03-0.115D-02-0.519D-02 0.101D-02 0.215D-01
 Coeff:      0.183D-01-0.335D-01-0.262D-01 0.165D-01 0.168D+00 0.399D-01
 Coeff:     -0.468D+00-0.274D+00 0.533D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.75D-04 DE=-4.68D-09 OVMax= 3.53D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.40D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00
 E= -2747.58974815812     Delta-E=       -0.000000000542 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58974815812     IErMin=17 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.143D-03-0.218D-03-0.110D-02-0.548D-03 0.235D-02
 Coeff-Com:  0.563D-02-0.106D-02-0.717D-02-0.720D-02 0.226D-01 0.800D-01
 Coeff-Com:  0.236D-01-0.170D+00-0.117D+00 0.312D+00 0.858D+00
 Coeff:     -0.290D-05 0.143D-03-0.218D-03-0.110D-02-0.548D-03 0.235D-02
 Coeff:      0.563D-02-0.106D-02-0.717D-02-0.720D-02 0.226D-01 0.800D-01
 Coeff:      0.236D-01-0.170D+00-0.117D+00 0.312D+00 0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=4.15D-05 DE=-5.42D-10 OVMax= 6.04D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  9.83D-01  1.12D+00  1.18D+00  7.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.40D+00  2.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.68D+00
 E= -2747.58974815817     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58974815817     IErMin=18 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-06-0.110D-03 0.253D-03 0.111D-02-0.211D-03-0.524D-02
 Coeff-Com: -0.255D-02 0.623D-02 0.680D-02-0.592D-02-0.380D-01 0.277D-02
 Coeff-Com:  0.122D+00 0.407D-01-0.153D+00-0.200D+00 0.120D+00 0.111D+01
 Coeff:      0.598D-06-0.110D-03 0.253D-03 0.111D-02-0.211D-03-0.524D-02
 Coeff:     -0.255D-02 0.623D-02 0.680D-02-0.592D-02-0.380D-01 0.277D-02
 Coeff:      0.122D+00 0.407D-01-0.153D+00-0.200D+00 0.120D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=4.34D-05 DE=-5.00D-11 OVMax= 3.72D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  9.83D-01  1.12D+00  1.18D+00  7.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.40D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  2.14D+00  1.87D+00
 E= -2747.58974815818     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 8.69D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58974815818     IErMin=19 ErrMin= 8.69D-08
 ErrMax= 8.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-06-0.250D-04 0.376D-04 0.179D-03 0.147D-03-0.367D-03
 Coeff-Com: -0.818D-03-0.373D-03 0.148D-02 0.156D-02-0.312D-02-0.184D-01
 Coeff-Com: -0.115D-01 0.364D-01 0.322D-01-0.518D-01-0.207D+00-0.635D-01
 Coeff-Com:  0.129D+01
 Coeff:      0.546D-06-0.250D-04 0.376D-04 0.179D-03 0.147D-03-0.367D-03
 Coeff:     -0.818D-03-0.373D-03 0.148D-02 0.156D-02-0.312D-02-0.184D-01
 Coeff:     -0.115D-01 0.364D-01 0.322D-01-0.518D-01-0.207D+00-0.635D-01
 Coeff:      0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.56D-08 MaxDP=1.43D-05 DE=-1.64D-11 OVMax= 3.00D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  9.83D-01  1.12D+00  1.18D+00  7.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.40D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.33D+00  2.10D+00  1.54D+00
 E= -2747.58974815821     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 7.33D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58974815821     IErMin=20 ErrMin= 7.33D-08
 ErrMax= 7.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 3.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-06 0.449D-04-0.104D-03-0.454D-03 0.788D-04 0.221D-02
 Coeff-Com:  0.895D-03-0.239D-02-0.296D-02 0.271D-02 0.159D-01-0.263D-02
 Coeff-Com: -0.530D-01-0.144D-01 0.673D-01 0.853D-01-0.680D-01-0.490D+00
 Coeff-Com:  0.858D-01 0.137D+01
 Coeff:     -0.213D-06 0.449D-04-0.104D-03-0.454D-03 0.788D-04 0.221D-02
 Coeff:      0.895D-03-0.239D-02-0.296D-02 0.271D-02 0.159D-01-0.263D-02
 Coeff:     -0.530D-01-0.144D-01 0.673D-01 0.853D-01-0.680D-01-0.490D+00
 Coeff:      0.858D-01 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.33D-08 MaxDP=1.01D-05 DE=-2.27D-11 OVMax= 3.20D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58974815839     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 5.59D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58974815839     IErMin=20 ErrMin= 5.59D-08
 ErrMax= 5.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 2.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.524D-04-0.222D-03-0.963D-04 0.898D-03 0.454D-03
 Coeff-Com:  0.806D-04-0.211D-02-0.107D-03 0.647D-02 0.125D-01-0.557D-02
 Coeff-Com: -0.303D-01-0.610D-02 0.596D-01 0.144D+00-0.836D-01-0.103D+01
 Coeff-Com:  0.411D+00 0.152D+01
 Coeff:      0.247D-04-0.524D-04-0.222D-03-0.963D-04 0.898D-03 0.454D-03
 Coeff:      0.806D-04-0.211D-02-0.107D-03 0.647D-02 0.125D-01-0.557D-02
 Coeff:     -0.303D-01-0.610D-02 0.596D-01 0.144D+00-0.836D-01-0.103D+01
 Coeff:      0.411D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.89D-05 DE=-1.86D-10 OVMax= 4.30D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.74D-08    CP:  1.00D+00
 E= -2747.58974815851     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58974815851     IErMin=20 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 1.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.788D-05 0.330D-04-0.121D-03-0.400D-03 0.311D-04 0.114D-02
 Coeff-Com: -0.186D-04-0.161D-02-0.410D-02 0.874D-02 0.251D-01-0.757D-02
 Coeff-Com: -0.396D-01-0.247D-01 0.103D+00 0.288D+00-0.455D+00-0.865D+00
 Coeff-Com:  0.569D+00 0.140D+01
 Coeff:      0.788D-05 0.330D-04-0.121D-03-0.400D-03 0.311D-04 0.114D-02
 Coeff:     -0.186D-04-0.161D-02-0.410D-02 0.874D-02 0.251D-01-0.757D-02
 Coeff:     -0.396D-01-0.247D-01 0.103D+00 0.288D+00-0.455D+00-0.865D+00
 Coeff:      0.569D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.98D-08 MaxDP=8.43D-06 DE=-1.16D-10 OVMax= 4.39D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.00D+00  1.91D+00
 E= -2747.58974815845     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 9.82D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58974815851     IErMin=20 ErrMin= 9.82D-09
 ErrMax= 9.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 6.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-05 0.168D-04-0.161D-04 0.783D-04-0.265D-03 0.235D-03
 Coeff-Com:  0.878D-04-0.248D-03-0.223D-02-0.127D-02 0.522D-02 0.365D-02
 Coeff-Com: -0.104D-01-0.310D-01 0.174D-01 0.224D+00-0.120D+00-0.339D+00
 Coeff-Com:  0.595D-01 0.119D+01
 Coeff:     -0.128D-05 0.168D-04-0.161D-04 0.783D-04-0.265D-03 0.235D-03
 Coeff:      0.878D-04-0.248D-03-0.223D-02-0.127D-02 0.522D-02 0.365D-02
 Coeff:     -0.104D-01-0.310D-01 0.174D-01 0.224D+00-0.120D+00-0.339D+00
 Coeff:      0.595D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=2.57D-06 DE= 6.18D-11 OVMax= 1.28D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.36D-09    CP:  1.00D+00  2.12D+00  1.41D+00
 E= -2747.58974815851     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 3.08D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58974815851     IErMin=20 ErrMin= 3.08D-09
 ErrMax= 3.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 1.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04 0.306D-04 0.271D-04-0.260D-03 0.978D-04 0.268D-03
 Coeff-Com:  0.594D-03-0.212D-02-0.478D-02 0.261D-02 0.816D-02 0.258D-02
 Coeff-Com: -0.280D-01-0.572D-01 0.144D+00 0.161D+00-0.191D+00-0.298D+00
 Coeff-Com:  0.246D+00 0.102D+01
 Coeff:      0.246D-04 0.306D-04 0.271D-04-0.260D-03 0.978D-04 0.268D-03
 Coeff:      0.594D-03-0.212D-02-0.478D-02 0.261D-02 0.816D-02 0.258D-02
 Coeff:     -0.280D-01-0.572D-01 0.144D+00 0.161D+00-0.191D+00-0.298D+00
 Coeff:      0.246D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.56D-09 MaxDP=1.33D-06 DE=-6.00D-11 OVMax= 3.65D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.99D-09    CP:  1.00D+00  2.17D+00  1.39D+00  1.34D+00
 E= -2747.58974815841     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 1.73D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58974815851     IErMin=20 ErrMin= 1.73D-09
 ErrMax= 1.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-15 BMatP= 3.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.149D-04 0.362D-04-0.596D-04 0.345D-05 0.183D-03
 Coeff-Com:  0.367D-03-0.371D-03-0.133D-02 0.685D-04 0.428D-02 0.596D-02
 Coeff-Com: -0.136D-01-0.486D-01 0.615D-01 0.793D-01-0.653D-01-0.358D+00
 Coeff-Com:  0.106D+00 0.123D+01
 Coeff:      0.112D-04-0.149D-04 0.362D-04-0.596D-04 0.345D-05 0.183D-03
 Coeff:      0.367D-03-0.371D-03-0.133D-02 0.685D-04 0.428D-02 0.596D-02
 Coeff:     -0.136D-01-0.486D-01 0.615D-01 0.793D-01-0.653D-01-0.358D+00
 Coeff:      0.106D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.88D-09 MaxDP=3.82D-07 DE= 9.73D-11 OVMax= 1.51D-07

 Error on total polarization charges =  0.01444
 SCF Done:  E(UBHandHLYP) =  -2747.58974816     A.U. after   25 cycles
            NFock= 25  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739178351078D+03 PE=-9.642569168598D+03 EE= 2.588132436705D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 04:52:01 2021, MaxMem=  4294967296 cpu:      3547.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15873967D+03


 **** Warning!!: The largest beta MO coefficient is  0.15849660D+03

 Leave Link  801 at Sun Aug  1 04:52:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 04:52:01 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 04:52:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 04:56:25 2021, MaxMem=  4294967296 cpu:      4190.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 4.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.69D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-03 7.48D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-05 6.17D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-07 3.98D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-09 3.57D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-11 5.44D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-13 2.86D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-15 2.85D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 05:13:59 2021, MaxMem=  4294967296 cpu:     16839.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Sun Aug  1 05:14:08 2021, MaxMem=  4294967296 cpu:       140.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 05:14:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 05:17:37 2021, MaxMem=  4294967296 cpu:      3346.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.31920815D+00 2.71157978D+00-4.35992055D-01
 Polarizability= 1.77062067D+02-3.10562180D+00 1.54241067D+02
                -8.25485989D+00-1.44457471D+00 1.35962637D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000201318    0.000107779    0.000089564
      2        6          -0.000124659    0.000203801    0.000020560
      3        1           0.000334430   -0.000144511   -0.000093838
      4        1          -0.000050869    0.000174740   -0.000031106
      5        1           0.000074231    0.000003311    0.000018496
      6        6           0.000112350   -0.000024917    0.000349173
      7        7           0.000021447    0.000044465   -0.000062086
      8        1          -0.000128910   -0.000073201   -0.000133513
      9        1           0.000040054   -0.000025445   -0.000056620
     10        1           0.000046156   -0.000081256   -0.000117819
     11        8          -0.000169102    0.000008134   -0.000184069
     12        1          -0.000264777   -0.000070775    0.000297074
     13        8          -0.000036555   -0.000061794   -0.000167038
     14        1          -0.000068824    0.000058129    0.000161862
     15        8          -0.000081996   -0.000075265   -0.000035832
     16        1           0.000105939   -0.000001421    0.000058418
     17        6           0.000136098   -0.000004116    0.000084278
     18        6           0.000092262   -0.000118524   -0.000090876
     19        6          -0.000071463   -0.000110282   -0.000073853
     20        8          -0.000044777    0.000027638    0.000059381
     21        1          -0.000053044   -0.000038558    0.000010141
     22        1          -0.000182886    0.000131266   -0.000137629
     23        7           0.000084233    0.000069777    0.000062294
     24        1           0.000012680   -0.000080416   -0.000055859
     25       29           0.000067353    0.000225225    0.000054168
     26       17          -0.000081368   -0.000097298    0.000109108
     27        1          -0.000026358    0.000037644   -0.000102256
     28        1           0.000057038   -0.000084132   -0.000032121
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000349173 RMS     0.000115742
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001064249 RMS     0.000246805
 Search for a local minimum.
 Step number  25 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24681D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.96D-05 DEPred=-1.87D-04 R=-1.58D-01
 Trust test=-1.58D-01 RLast= 3.50D-01 DXMaxT set to 5.29D-01
 ITU= -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1  0
 ITU=  0  0  0  1  0
     Eigenvalues ---    0.00007   0.00136   0.00189   0.00285   0.00291
     Eigenvalues ---    0.00436   0.00474   0.01186   0.01278   0.01298
     Eigenvalues ---    0.01834   0.02987   0.03338   0.03813   0.04059
     Eigenvalues ---    0.04350   0.04438   0.04672   0.04754   0.04793
     Eigenvalues ---    0.04845   0.04876   0.05135   0.05317   0.05547
     Eigenvalues ---    0.05713   0.06072   0.06316   0.06677   0.06990
     Eigenvalues ---    0.09233   0.10418   0.12286   0.12740   0.13271
     Eigenvalues ---    0.13306   0.14438   0.15165   0.15870   0.16370
     Eigenvalues ---    0.16681   0.16846   0.17214   0.18163   0.20115
     Eigenvalues ---    0.20233   0.20730   0.23590   0.24679   0.25595
     Eigenvalues ---    0.26655   0.29189   0.30328   0.32945   0.33879
     Eigenvalues ---    0.34516   0.35613   0.35913   0.36007   0.36141
     Eigenvalues ---    0.36275   0.36302   0.36457   0.36880   0.36941
     Eigenvalues ---    0.46589   0.46917   0.47521   0.47883   0.47935
     Eigenvalues ---    0.49722   0.53174   0.55995   0.56317   0.81906
     Eigenvalues ---    0.87625   0.91380   2.90318
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23
 RFO step:  Lambda=-3.48466051D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.15D-04 SmlDif=  1.00D-05
 RMS Error=  0.3849652071D-02 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.53993    0.47706   -0.01699
 Iteration  1 RMS(Cart)=  0.04425431 RMS(Int)=  0.00078267
 Iteration  2 RMS(Cart)=  0.00102949 RMS(Int)=  0.00006090
 Iteration  3 RMS(Cart)=  0.00000074 RMS(Int)=  0.00006090
 ITry= 1 IFail=0 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 5.29D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87908  -0.00042   0.00034  -0.00006   0.00029   2.87937
    R2        2.05290  -0.00032  -0.00095  -0.00002  -0.00097   2.05193
    R3        2.05301  -0.00017  -0.00063  -0.00005  -0.00068   2.05233
    R4        2.04949  -0.00005  -0.00028   0.00012  -0.00015   2.04934
    R5        2.87642   0.00010  -0.00101   0.00048  -0.00053   2.87589
    R6        2.77892   0.00016  -0.00074   0.00028  -0.00046   2.77846
    R7        2.05726   0.00002  -0.00036   0.00003  -0.00033   2.05693
    R8        2.47941   0.00032   0.00132   0.00028   0.00160   2.48101
    R9        2.28843  -0.00007  -0.00057  -0.00043  -0.00101   2.28742
   R10        1.91320   0.00005  -0.00011   0.00014   0.00003   1.91323
   R11        1.90832   0.00005   0.00017  -0.00016   0.00002   1.90833
   R12        3.81692  -0.00006   0.00062   0.00090   0.00152   3.81844
   R13        1.81177   0.00020   0.00053  -0.00045   0.00008   1.81184
   R14        2.05699   0.00015   0.00004   0.00034   0.00038   2.05737
   R15        2.30304  -0.00003   0.00018   0.00047   0.00065   2.30370
   R16        3.90088   0.00009  -0.00376  -0.00735  -0.01111   3.88977
   R17        2.05139   0.00010   0.00007   0.00016   0.00023   2.05161
   R18        2.86734  -0.00005  -0.00013  -0.00006  -0.00019   2.86715
   R19        2.87968  -0.00008  -0.00021  -0.00023  -0.00044   2.87923
   R20        2.77863  -0.00004  -0.00006  -0.00019  -0.00025   2.77838
   R21        2.46196  -0.00028  -0.00043  -0.00061  -0.00104   2.46092
   R22        2.04900  -0.00003  -0.00002  -0.00004  -0.00005   2.04894
   R23        2.05210   0.00005   0.00003  -0.00005  -0.00002   2.05209
   R24        1.81356  -0.00018  -0.00002   0.00000  -0.00003   1.81354
   R25        1.91217   0.00010  -0.00006   0.00023   0.00018   1.91235
   R26        1.90846  -0.00009  -0.00008  -0.00016  -0.00024   1.90821
   R27        4.31236  -0.00006  -0.00145  -0.00082  -0.00227   4.31009
    A1        1.95188   0.00013   0.00178   0.00077   0.00255   1.95443
    A2        1.94829  -0.00012  -0.00183  -0.00086  -0.00269   1.94560
    A3        1.90271  -0.00002   0.00119  -0.00054   0.00065   1.90336
    A4        1.90416  -0.00006  -0.00464   0.00140  -0.00324   1.90093
    A5        1.85872   0.00005   0.00288  -0.00026   0.00263   1.86134
    A6        1.89514   0.00003   0.00084  -0.00053   0.00031   1.89545
    A7        2.00447  -0.00024  -0.00700  -0.00046  -0.00748   1.99699
    A8        1.96892  -0.00058  -0.00145  -0.00244  -0.00390   1.96502
    A9        1.90891   0.00028   0.00072   0.00176   0.00249   1.91140
   A10        1.88105   0.00068   0.00362  -0.00166   0.00195   1.88299
   A11        1.82593  -0.00010   0.00305   0.00288   0.00595   1.83188
   A12        1.86435   0.00001   0.00193   0.00038   0.00232   1.86666
   A13        2.07524   0.00006  -0.00394   0.00023  -0.00372   2.07152
   A14        2.12613  -0.00020   0.00326   0.00019   0.00345   2.12959
   A15        2.08092   0.00014   0.00077  -0.00035   0.00042   2.08134
   A16        1.92141  -0.00008  -0.00027  -0.00078  -0.00107   1.92034
   A17        1.90413  -0.00024   0.00067  -0.00056   0.00013   1.90426
   A18        1.96648   0.00071   0.00493  -0.00145   0.00348   1.96996
   A19        1.85794   0.00004  -0.00034  -0.00104  -0.00138   1.85657
   A20        1.88833  -0.00039  -0.00743   0.00038  -0.00706   1.88128
   A21        1.92242  -0.00008   0.00206   0.00349   0.00557   1.92799
   A22        1.98212   0.00062   0.00088   0.00093   0.00181   1.98393
   A23        2.00179   0.00106   0.00052   0.00117   0.00169   2.00348
   A24        1.83407   0.00015   0.00082  -0.00106  -0.00025   1.83382
   A25        1.90930   0.00005   0.00049   0.00005   0.00054   1.90984
   A26        1.87944  -0.00006  -0.00085  -0.00047  -0.00133   1.87811
   A27        1.99175  -0.00029  -0.00105   0.00177   0.00072   1.99247
   A28        1.86878   0.00011  -0.00009  -0.00137  -0.00147   1.86732
   A29        1.97242   0.00006   0.00068   0.00083   0.00152   1.97393
   A30        2.11698   0.00056  -0.00030  -0.00092  -0.00122   2.11576
   A31        2.07246  -0.00023   0.00016  -0.00012   0.00004   2.07250
   A32        2.09315  -0.00033   0.00017   0.00101   0.00118   2.09433
   A33        1.95557   0.00009  -0.00072   0.00047  -0.00025   1.95532
   A34        1.86513  -0.00001  -0.00028  -0.00018  -0.00046   1.86467
   A35        1.89842  -0.00003   0.00080  -0.00010   0.00070   1.89912
   A36        1.90078  -0.00008   0.00008  -0.00060  -0.00052   1.90026
   A37        1.94261  -0.00004  -0.00013   0.00069   0.00056   1.94318
   A38        1.89901   0.00007   0.00026  -0.00034  -0.00008   1.89894
   A39        1.98772  -0.00030  -0.00041  -0.00059  -0.00100   1.98672
   A40        1.92524   0.00009  -0.00060   0.00092   0.00032   1.92556
   A41        1.92590  -0.00009   0.00018   0.00070   0.00088   1.92678
   A42        1.84631   0.00002  -0.00036   0.00079   0.00044   1.84675
   A43        1.58323  -0.00101  -0.00772  -0.00365  -0.01180   1.57143
   A44        1.65860   0.00047  -0.00183   0.00190  -0.00038   1.65822
   A45        2.76789   0.00026   0.02403   0.03018   0.05431   2.82220
    D1        1.15106  -0.00020  -0.02514   0.01405  -0.01109   1.13997
    D2       -2.96724   0.00004  -0.02708   0.00933  -0.01774  -2.98499
    D3       -0.89508  -0.00012  -0.02509   0.00945  -0.01563  -0.91071
    D4       -0.98790  -0.00014  -0.01908   0.01231  -0.00677  -0.99468
    D5        1.17698   0.00011  -0.02102   0.00759  -0.01343   1.16355
    D6       -3.03404  -0.00005  -0.01903   0.00770  -0.01132  -3.04536
    D7       -3.08147  -0.00008  -0.01975   0.01386  -0.00590  -3.08737
    D8       -0.91658   0.00017  -0.02169   0.00914  -0.01255  -0.92914
    D9        1.15558   0.00000  -0.01970   0.00925  -0.01045   1.14514
   D10       -0.62866  -0.00030  -0.04896  -0.00195  -0.05090  -0.67956
   D11        2.55872  -0.00025  -0.05131  -0.00377  -0.05507   2.50365
   D12       -2.83937   0.00010  -0.04478   0.00300  -0.04179  -2.88116
   D13        0.34801   0.00015  -0.04712   0.00117  -0.04596   0.30205
   D14        1.46407  -0.00016  -0.04996   0.00194  -0.04803   1.41604
   D15       -1.63174  -0.00011  -0.05231   0.00011  -0.05219  -1.68393
   D16       -0.71469   0.00020   0.01916  -0.00490   0.01426  -0.70043
   D17        1.31814   0.00006   0.01899  -0.00692   0.01207   1.33020
   D18       -2.82423   0.00027   0.02553  -0.00385   0.02168  -2.80256
   D19        1.51667  -0.00001   0.01176  -0.00860   0.00317   1.51984
   D20       -2.73369  -0.00015   0.01158  -0.01062   0.00098  -2.73271
   D21       -0.59287   0.00007   0.01813  -0.00755   0.01059  -0.58229
   D22       -2.81263   0.00019   0.01785  -0.00588   0.01197  -2.80066
   D23       -0.77981   0.00005   0.01767  -0.00790   0.00978  -0.77002
   D24        1.36101   0.00026   0.02422  -0.00482   0.01939   1.38040
   D25        0.06969  -0.00004  -0.01790   0.00817  -0.00974   0.05995
   D26       -3.11648  -0.00010  -0.01555   0.00996  -0.00560  -3.12208
   D27        2.09928   0.00004  -0.00465   0.02151   0.01695   2.11623
   D28       -1.40272   0.00015   0.01767   0.05236   0.06996  -1.33276
   D29       -0.02907  -0.00005  -0.00228   0.02318   0.02097  -0.00810
   D30        2.75211   0.00007   0.02004   0.05402   0.07398   2.82609
   D31       -2.05338   0.00017   0.00123   0.02231   0.02362  -2.02976
   D32        0.72780   0.00028   0.02355   0.05315   0.07663   0.80443
   D33       -0.04223  -0.00039  -0.00492   0.00873   0.00381  -0.03842
   D34        3.06219  -0.00027  -0.00419   0.00788   0.00369   3.06588
   D35       -2.88106  -0.00085  -0.01233  -0.00954  -0.02172  -2.90278
   D36        1.55592   0.00030  -0.00255  -0.02737  -0.03008   1.52583
   D37        1.77576   0.00000   0.00202  -0.01235  -0.01032   1.76544
   D38       -1.32822  -0.00011   0.00129  -0.01146  -0.01017  -1.33840
   D39       -2.41592   0.00000   0.00257  -0.01199  -0.00942  -2.42534
   D40        0.76328  -0.00012   0.00184  -0.01111  -0.00927   0.75401
   D41       -0.21956  -0.00004   0.00266  -0.01073  -0.00807  -0.22764
   D42        2.95964  -0.00016   0.00192  -0.00985  -0.00792   2.95172
   D43        0.93541  -0.00002  -0.00193  -0.00415  -0.00608   0.92933
   D44       -1.12415  -0.00001  -0.00120  -0.00383  -0.00503  -1.12917
   D45        3.06546  -0.00002  -0.00149  -0.00345  -0.00494   3.06052
   D46       -1.11328  -0.00005  -0.00263  -0.00396  -0.00659  -1.11987
   D47        3.11035  -0.00004  -0.00191  -0.00363  -0.00554   3.10481
   D48        1.01678  -0.00005  -0.00220  -0.00325  -0.00545   1.01132
   D49        3.02911  -0.00002  -0.00223  -0.00417  -0.00640   3.02271
   D50        0.96956  -0.00001  -0.00150  -0.00385  -0.00535   0.96421
   D51       -1.12402  -0.00002  -0.00179  -0.00347  -0.00527  -1.12929
   D52        2.60949  -0.00002  -0.00017   0.01130   0.01113   2.62062
   D53        0.57572  -0.00004   0.00052   0.00936   0.00987   0.58559
   D54       -1.70914   0.00017   0.00032   0.00922   0.00954  -1.69960
   D55        2.54027   0.00015   0.00101   0.00727   0.00829   2.54856
   D56        0.49875  -0.00008  -0.00063   0.01104   0.01042   0.50917
   D57       -1.53502  -0.00010   0.00006   0.00910   0.00917  -1.52586
   D58        3.13663  -0.00015  -0.00192  -0.00088  -0.00280   3.13382
   D59       -0.04162  -0.00002  -0.00122  -0.00176  -0.00298  -0.04460
         Item               Value     Threshold  Converged?
 Maximum Force            0.001064     0.000450     NO 
 RMS     Force            0.000247     0.000300     YES
 Maximum Displacement     0.292814     0.001800     NO 
 RMS     Displacement     0.044436     0.001200     NO 
 Predicted change in Energy=-6.385606D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.598496   -1.407236   -0.340083
      2          6           0       -2.775137   -0.138760   -0.153815
      3          1           0       -4.463448   -1.430324    0.315940
      4          1           0       -3.001455   -2.297783   -0.166965
      5          1           0       -3.977888   -1.437138   -1.355577
      6          6           0       -2.119609   -0.009301    1.213505
      7          7           0       -1.726012    0.008325   -1.173360
      8          1           0       -3.423694    0.731344   -0.237984
      9          1           0       -1.296910   -0.889212   -1.361320
     10          1           0       -2.147439    0.309501   -2.040241
     11          8           0       -2.790874   -0.396089    2.273450
     12          1           0       -3.643351   -0.784223    2.068740
     13          8           0       -1.020021    0.476696    1.354584
     14          1           0        2.414373    1.171693    1.406441
     15          8           0        1.128886   -0.214773   -0.819967
     16          1           0        4.675253    1.297396    0.426266
     17          6           0        2.500576    1.361203    0.337821
     18          6           0        2.216131    0.025810   -0.323846
     19          6           0        3.882360    1.926303    0.033241
     20          8           0        3.127866   -0.904009   -0.332117
     21          1           0        3.980105    2.892739    0.514960
     22          1           0        3.957431   -0.637212    0.069917
     23          7           0        1.409133    2.270056   -0.042159
     24          1           0        4.031471    2.051109   -1.035125
     25         29           0       -0.263892    1.287166   -0.616835
     26         17           0       -1.488898    3.171446   -1.005303
     27          1           0        1.688835    2.847406   -0.824794
     28          1           0        1.204835    2.909428    0.712246
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523695   0.000000
     3  H    1.085836   2.176971   0.000000
     4  H    1.086048   2.170892   1.767231   0.000000
     5  H    1.084464   2.139305   1.740628   1.762648   0.000000
     6  C    2.560267   1.521855   2.884183   2.814338   3.477370
     7  N    2.490855   1.470296   3.432387   2.820943   2.682072
     8  H    2.148140   1.088481   2.461855   3.059238   2.501691
     9  H    2.570714   2.050951   3.623943   2.513171   2.736402
    10  H    2.818384   2.038024   3.733962   3.322113   2.621078
    11  O    2.916372   2.440919   2.774706   3.101034   3.957603
    12  H    2.488491   2.471876   2.040175   2.775116   3.502023
    13  O    3.615195   2.394679   4.070958   3.733488   4.444853
    14  H    6.771692   5.575187   7.433983   6.621486   7.436111
    15  O    4.899020   3.961179   5.834557   4.671730   5.278276
    16  H    8.738263   7.609688   9.537740   8.497593   9.248215
    17  C    6.732198   5.506791   7.502715   6.626865   7.257327
    18  C    5.988636   4.996874   6.866325   5.713746   6.447523
    19  C    8.198479   6.972929   8.999965   8.078978   8.661699
    20  O    6.745164   5.955068   7.637082   6.287961   7.198849
    21  H    8.755346   7.434416   9.487996   8.726324   9.250751
    22  H    7.606120   6.754700   8.461722   7.158191   8.101925
    23  N    6.219934   4.829387   6.950414   6.350907   6.669959
    24  H    8.405929   7.204315   9.279515   8.314362   8.741876
    25  Cu   4.296042   2.924723   5.088329   4.533044   4.664905
    26  Cl   5.085003   3.651973   5.636481   5.736123   5.249458
    27  H    6.803881   5.412435   7.579633   6.993178   7.123960
    28  H    6.543162   5.087405   7.149820   6.751365   7.073128
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.419164   0.000000
     8  H    2.087107   2.068771   0.000000
     9  H    2.842675   1.012437   2.900223   0.000000
    10  H    3.269445   1.009847   2.248312   1.619026   0.000000
    11  O    1.312892   3.630149   2.824689   3.960638   4.418121
    12  H    1.911471   3.849096   2.768785   4.157177   4.507517
    13  O    1.210450   2.666139   2.894610   3.052623   3.581043
    14  H    4.689239   5.015136   6.081207   5.067687   5.782139
    15  O    3.837962   2.885325   4.686132   2.575348   3.535285
    16  H    6.964004   6.722849   8.145833   6.606319   7.321798
    17  C    4.898082   4.688069   5.985420   4.729942   5.325909
    18  C    4.600360   4.032675   5.684433   3.775589   4.697578
    19  C    6.415856   6.048831   7.408098   6.057785   6.578134
    20  O    5.543053   5.010007   6.753235   4.542920   5.676190
    21  H    6.790899   6.612869   7.749503   6.757993   7.123832
    22  H    6.215502   5.853543   7.513239   5.451609   6.528282
    23  N    4.384539   4.027925   5.075648   4.363924   4.526071
    24  H    6.865669   6.110703   7.612930   6.094550   6.497876
    25  Cu   2.911126   2.020631   3.230606   2.521508   2.555321
    26  Cl   3.929130   3.176445   3.207228   4.080754   3.113761
    27  H    5.178773   4.454555   5.564173   4.812988   4.757655
    28  H    4.452209   4.534509   5.202910   4.998806   5.057029
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958786   0.000000
    13  O    2.177611   2.996965   0.000000
    14  H    5.504929   6.400021   3.504393   0.000000
    15  O    4.996662   5.607420   3.134423   2.920901   0.000000
    16  H    7.875470   8.730981   5.828504   2.467412   4.051724
    17  C    5.902049   6.734001   3.769716   1.088712   2.388662
    18  C    5.656327   6.380764   3.673296   2.084764   1.219064
    19  C    7.412428   8.253880   5.280212   2.147114   3.590792
    20  O    6.486790   7.185251   4.685752   2.800035   2.170015
    21  H    7.730126   8.605311   5.616360   2.491637   4.423586
    22  H    7.103050   7.860585   5.259865   2.727538   2.995165
    23  N    5.487298   6.269937   3.326833   2.077342   2.618759
    24  H    7.967424   8.750770   5.805778   3.057715   3.688565
    25  Cu   4.191985   4.787871   2.261656   3.358584   2.058377
    26  Cl   5.017238   5.453323   3.612561   5.005103   4.284114
    27  H    6.339336   7.070607   4.208071   2.883197   3.112958
    28  H    5.415671   6.244040   3.358685   2.228141   3.480528
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177410   0.000000
    18  C    2.868254   1.517230   0.000000
    19  C    1.085667   1.523625   2.552588   0.000000
    20  O    2.795664   2.444074   1.302264   2.951849   0.000000
    21  H    1.742475   2.136817   3.469076   1.084254   3.982355
    22  H    2.094030   2.487541   1.904409   2.564876   0.959682
    23  N    3.439917   1.470254   2.401507   2.498140   3.621161
    24  H    1.765843   2.169007   2.811266   1.085917   3.169140
    25  Cu   5.048100   2.925600   2.797744   4.245291   4.048003
    26  Cl   6.599865   4.582234   4.907816   5.610648   6.194920
    27  H    3.589760   2.054117   2.913829   2.529072   4.048044
    28  H    3.837217   2.053324   3.226679   2.932017   4.396708
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.557968   0.000000
    23  N    2.703334   3.867634   0.000000
    24  H    1.764579   2.907520   2.812575   0.000000
    25  Cu   4.676573   4.689821   2.023694   4.382775   0.000000
    26  Cl   5.683210   6.732346   3.184138   5.632985   2.280803
    27  H    2.654602   4.253187   1.011970   2.483198   2.508135
    28  H    2.782324   4.535198   1.009782   3.432184   2.560341
                   26         27         28
    26  Cl   0.000000
    27  H    3.199309   0.000000
    28  H    3.205437   1.612636   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 8.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.738178    1.265915   -0.916577
      2          6           0        2.690073    0.327255   -0.331736
      3          1           0        4.637132    1.300715   -0.308537
      4          1           0        3.350307    2.274030   -1.029539
      5          1           0        4.037090    0.898929   -1.892300
      6          6           0        2.128187    0.770243    1.011428
      7          7           0        1.558342    0.105933   -1.243860
      8          1           0        3.139180   -0.645794   -0.141286
      9          1           0        1.308258    0.972996   -1.702869
     10          1           0        1.842093   -0.531224   -1.974138
     11          8           0        2.943098    1.308265    1.889003
     12          1           0        3.838663    1.419392    1.565142
     13          8           0        0.966627    0.602675    1.307888
     14          1           0       -2.523144    0.722156    1.604531
     15          8           0       -1.155582    1.042490   -0.956488
     16          1           0       -4.830185    0.796437    0.732658
     17          6           0       -2.727457    0.236904    0.651599
     18          6           0       -2.227953    1.208709   -0.401054
     19          6           0       -4.214575   -0.079513    0.552635
     20          8           0       -2.928795    2.265935   -0.695988
     21          1           0       -4.470337   -0.805463    1.316304
     22          1           0       -3.762196    2.322875   -0.223558
     23          7           0       -1.876564   -0.959341    0.570194
     24          1           0       -4.467072   -0.491058   -0.420037
     25         29           0       -0.087062   -0.589522   -0.299436
     26         17           0        0.694595   -2.721053   -0.081150
     27          1           0       -2.327018   -1.673870    0.012858
     28          1           0       -1.750018   -1.364221    1.486555
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7332725      0.3482947      0.2884120
 Leave Link  202 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.2539068611 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    292.538 Ang**2
 GePol: Cavity volume                                =    304.140 Ang**3
 Leave Link  301 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.61D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.33D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 05:17:38 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999755   -0.021710   -0.002738   -0.003405 Ang=  -2.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05428316119    
 Leave Link  401 at Sun Aug  1 05:17:41 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2154.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.29D-15 for   1570    506.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2154.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.28D-13 for   1880   1861.
 E= -2747.58459364201    
 DIIS: error= 2.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58459364201     IErMin= 1 ErrMin= 2.58D-03
 ErrMax= 2.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.72D-03 MaxDP=2.05D-01              OVMax= 1.27D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.52D-03    CP:  1.01D+00
 E= -2747.58958075548     Delta-E=       -0.004987113470 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58958075548     IErMin= 2 ErrMin= 2.51D-04
 ErrMax= 2.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-04 BMatP= 2.93D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
 Coeff-Com: -0.476D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.475D-01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.86D-04 MaxDP=2.20D-02 DE=-4.99D-03 OVMax= 5.17D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.39D-04    CP:  1.01D+00  1.06D+00
 E= -2747.58977756111     Delta-E=       -0.000196805628 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58977756111     IErMin= 3 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 4.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com: -0.278D-01 0.415D+00 0.613D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.278D-01 0.414D+00 0.613D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.89D-04 MaxDP=4.82D-02 DE=-1.97D-04 OVMax= 2.37D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  1.01D+00  1.07D+00  8.35D-01
 E= -2747.58981462167     Delta-E=       -0.000037060563 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981462167     IErMin= 4 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 2.08D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com:  0.775D-03-0.117D+00 0.304D+00 0.812D+00
 Coeff-En:   0.000D+00 0.000D+00 0.132D-01 0.987D+00
 Coeff:      0.773D-03-0.117D+00 0.304D+00 0.813D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.75D-05 MaxDP=9.26D-03 DE=-3.71D-05 OVMax= 1.52D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  1.01D+00  1.08D+00  1.03D+00  8.67D-01
 E= -2747.58982954317     Delta-E=       -0.000014921504 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58982954317     IErMin= 5 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 5.04D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.115D-02-0.611D-01 0.102D+00 0.326D+00 0.631D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.115D-02-0.610D-01 0.102D+00 0.326D+00 0.631D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.75D-05 MaxDP=5.29D-03 DE=-1.49D-05 OVMax= 5.89D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  1.01D+00  1.08D+00  1.01D+00  9.73D-01  1.16D+00
 E= -2747.58983230017     Delta-E=       -0.000002756999 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58983230017     IErMin= 6 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 4.05D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com:  0.141D-03 0.254D-01-0.905D-01-0.220D+00 0.265D+00 0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.141D-03 0.254D-01-0.904D-01-0.220D+00 0.265D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.48D-05 MaxDP=5.74D-03 DE=-2.76D-06 OVMax= 1.09D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  1.01D+00  1.08D+00  1.05D+00  8.84D-01  1.86D+00
                    CP:  1.70D+00
 E= -2747.58983632471     Delta-E=       -0.000004024539 Rises=F Damp=F
 DIIS: error= 9.28D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58983632471     IErMin= 7 ErrMin= 9.28D-05
 ErrMax= 9.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-03 0.428D-01-0.915D-01-0.259D+00-0.212D+00 0.447D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.529D-03 0.428D-01-0.915D-01-0.259D+00-0.212D+00 0.447D+00
 Coeff:      0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.11D-05 MaxDP=1.01D-02 DE=-4.02D-06 OVMax= 1.28D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.01D+00  1.09D+00  1.03D+00  9.33D-01  2.55D+00
                    CP:  2.94D+00  1.92D+00
 E= -2747.58984020992     Delta-E=       -0.000003885211 Rises=F Damp=F
 DIIS: error= 7.71D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58984020992     IErMin= 8 ErrMin= 7.71D-05
 ErrMax= 7.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-03-0.103D-01 0.609D-01 0.141D+00-0.370D+00-0.927D+00
 Coeff-Com:  0.354D+00 0.175D+01
 Coeff:     -0.396D-03-0.103D-01 0.609D-01 0.141D+00-0.370D+00-0.927D+00
 Coeff:      0.354D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=1.77D-02 DE=-3.89D-06 OVMax= 2.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.47D-05    CP:  1.02D+00  1.11D+00  1.03D+00  9.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58984521400     Delta-E=       -0.000005004074 Rises=F Damp=F
 DIIS: error= 4.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58984521400     IErMin= 9 ErrMin= 4.08D-05
 ErrMax= 4.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 9.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-03-0.372D-01 0.914D-01 0.252D+00-0.225D-04-0.708D+00
 Coeff-Com: -0.644D+00 0.690D+00 0.136D+01
 Coeff:      0.258D-03-0.372D-01 0.914D-01 0.252D+00-0.225D-04-0.708D+00
 Coeff:     -0.644D+00 0.690D+00 0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=1.70D-02 DE=-5.00D-06 OVMax= 2.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.09D-05    CP:  1.02D+00  1.12D+00  1.02D+00  8.93D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2747.58984733978     Delta-E=       -0.000002125781 Rises=F Damp=F
 DIIS: error= 9.25D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58984733978     IErMin=10 ErrMin= 9.25D-06
 ErrMax= 9.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 3.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.106D-01 0.166D-01 0.531D-01 0.804D-01-0.211D-01
 Coeff-Com: -0.307D+00-0.159D+00 0.461D+00 0.886D+00
 Coeff:      0.180D-03-0.106D-01 0.166D-01 0.531D-01 0.804D-01-0.211D-01
 Coeff:     -0.307D+00-0.159D+00 0.461D+00 0.886D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.71D-05 MaxDP=5.42D-03 DE=-2.13D-06 OVMax= 5.15D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.17D-06    CP:  1.02D+00  1.12D+00  1.02D+00  8.96D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.32D+00
 E= -2747.58984749280     Delta-E=       -0.000000153027 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58984749280     IErMin=11 ErrMin= 3.43D-06
 ErrMax= 3.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.327D-02-0.974D-02-0.260D-01 0.181D-01 0.973D-01
 Coeff-Com:  0.335D-01-0.138D+00-0.107D+00 0.194D+00 0.934D+00
 Coeff:      0.208D-05 0.327D-02-0.974D-02-0.260D-01 0.181D-01 0.973D-01
 Coeff:      0.335D-01-0.138D+00-0.107D+00 0.194D+00 0.934D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.95D-06 MaxDP=1.53D-03 DE=-1.53D-07 OVMax= 1.16D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.02D+00  1.12D+00  1.02D+00  9.00D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.41D+00
                    CP:  1.33D+00
 E= -2747.58984751117     Delta-E=       -0.000000018361 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58984751117     IErMin=12 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.300D-02-0.635D-02-0.187D-01-0.469D-02 0.370D-01
 Coeff-Com:  0.671D-01-0.296D-01-0.115D+00-0.709D-01 0.367D+00 0.770D+00
 Coeff:     -0.290D-04 0.300D-02-0.635D-02-0.187D-01-0.469D-02 0.370D-01
 Coeff:      0.671D-01-0.296D-01-0.115D+00-0.709D-01 0.367D+00 0.770D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=3.69D-04 DE=-1.84D-08 OVMax= 4.50D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.85D-07    CP:  1.02D+00  1.12D+00  1.02D+00  9.01D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.43D+00
                    CP:  1.51D+00  1.38D+00
 E= -2747.58984751978     Delta-E=       -0.000000008610 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58984751978     IErMin=13 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 6.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-05-0.285D-02 0.809D-02 0.218D-01-0.113D-01-0.785D-01
 Coeff-Com: -0.329D-01 0.102D+00 0.987D-01-0.128D+00-0.758D+00-0.120D+00
 Coeff-Com:  0.190D+01
 Coeff:      0.405D-05-0.285D-02 0.809D-02 0.218D-01-0.113D-01-0.785D-01
 Coeff:     -0.329D-01 0.102D+00 0.987D-01-0.128D+00-0.758D+00-0.120D+00
 Coeff:      0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=6.12D-04 DE=-8.61D-09 OVMax= 1.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.06D-07    CP:  1.02D+00  1.12D+00  1.02D+00  9.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.47D+00
                    CP:  1.74D+00  2.19D+00  2.94D+00
 E= -2747.58984753597     Delta-E=       -0.000000016197 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58984753597     IErMin=14 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04-0.398D-02 0.948D-02 0.271D-01-0.350D-02-0.688D-01
 Coeff-Com: -0.758D-01 0.800D-01 0.148D+00-0.127D-01-0.747D+00-0.715D+00
 Coeff-Com:  0.110D+01 0.127D+01
 Coeff:      0.254D-04-0.398D-02 0.948D-02 0.271D-01-0.350D-02-0.688D-01
 Coeff:     -0.758D-01 0.800D-01 0.148D+00-0.127D-01-0.747D+00-0.715D+00
 Coeff:      0.110D+01 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=8.42D-04 DE=-1.62D-08 OVMax= 1.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.02D+00  1.13D+00  1.02D+00  9.09D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.51D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2747.58984754731     Delta-E=       -0.000000011338 Rises=F Damp=F
 DIIS: error= 9.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58984754731     IErMin=15 ErrMin= 9.19D-07
 ErrMax= 9.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.798D-05 0.446D-04-0.939D-03-0.170D-02 0.476D-02 0.214D-01
 Coeff-Com: -0.141D-01-0.291D-01 0.391D-02 0.727D-01 0.128D+00-0.243D+00
 Coeff-Com: -0.686D+00 0.556D+00 0.119D+01
 Coeff:      0.798D-05 0.446D-04-0.939D-03-0.170D-02 0.476D-02 0.214D-01
 Coeff:     -0.141D-01-0.291D-01 0.391D-02 0.727D-01 0.128D+00-0.243D+00
 Coeff:     -0.686D+00 0.556D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=7.28D-04 DE=-1.13D-08 OVMax= 1.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.67D-07    CP:  1.02D+00  1.13D+00  1.02D+00  9.15D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  2.89D+00  1.83D+00
 E= -2747.58984755078     Delta-E=       -0.000000003472 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58984755078     IErMin=16 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 7.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.601D-03-0.163D-02-0.438D-02 0.170D-02 0.152D-01
 Coeff-Com:  0.775D-02-0.193D-01-0.197D-01 0.200D-01 0.140D+00 0.465D-01
 Coeff-Com: -0.326D+00-0.548D-01 0.290D+00 0.904D+00
 Coeff:     -0.177D-05 0.601D-03-0.163D-02-0.438D-02 0.170D-02 0.152D-01
 Coeff:      0.775D-02-0.193D-01-0.197D-01 0.200D-01 0.140D+00 0.465D-01
 Coeff:     -0.326D+00-0.548D-01 0.290D+00 0.904D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=3.48D-05 DE=-3.47D-09 OVMax= 1.69D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.02D+00  1.13D+00  1.02D+00  9.15D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.13D+00
 E= -2747.58984755103     Delta-E=       -0.000000000242 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58984755103     IErMin=17 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05 0.176D-03-0.405D-03-0.112D-02-0.728D-04 0.249D-02
 Coeff-Com:  0.351D-02-0.256D-02-0.641D-02-0.110D-02 0.299D-01 0.402D-01
 Coeff-Com: -0.283D-01-0.731D-01-0.412D-01 0.261D+00 0.817D+00
 Coeff:     -0.129D-05 0.176D-03-0.405D-03-0.112D-02-0.728D-04 0.249D-02
 Coeff:      0.351D-02-0.256D-02-0.641D-02-0.110D-02 0.299D-01 0.402D-01
 Coeff:     -0.283D-01-0.731D-01-0.412D-01 0.261D+00 0.817D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.06D-08 MaxDP=1.44D-05 DE=-2.42D-10 OVMax= 2.82D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.89D-08    CP:  1.02D+00  1.13D+00  1.02D+00  9.16D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.13D+00  1.12D+00
 E= -2747.58984755090     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58984755103     IErMin=18 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-06-0.142D-03 0.367D-03 0.102D-02-0.423D-03-0.314D-02
 Coeff-Com: -0.215D-02 0.437D-02 0.454D-02-0.399D-02-0.313D-01-0.135D-01
 Coeff-Com:  0.692D-01 0.196D-01-0.568D-01-0.219D+00-0.955D-01 0.133D+01
 Coeff:      0.507D-06-0.142D-03 0.367D-03 0.102D-02-0.423D-03-0.314D-02
 Coeff:     -0.215D-02 0.437D-02 0.454D-02-0.399D-02-0.313D-01-0.135D-01
 Coeff:      0.692D-01 0.196D-01-0.568D-01-0.219D+00-0.955D-01 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.36D-08 MaxDP=8.14D-06 DE= 1.26D-10 OVMax= 2.82D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.02D+00  1.13D+00  1.02D+00  9.16D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.13D+00  1.14D+00  1.54D+00
 E= -2747.58984755095     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 8.67D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58984755103     IErMin=19 ErrMin= 8.67D-08
 ErrMax= 8.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-06-0.284D-04 0.590D-04 0.156D-03 0.847D-04-0.824D-04
 Coeff-Com: -0.795D-03-0.126D-04 0.111D-02 0.120D-02-0.333D-02-0.118D-01
 Coeff-Com: -0.768D-02 0.228D-01 0.334D-01-0.445D-01-0.315D+00-0.363D+00
 Coeff-Com:  0.169D+01
 Coeff:      0.327D-06-0.284D-04 0.590D-04 0.156D-03 0.847D-04-0.824D-04
 Coeff:     -0.795D-03-0.126D-04 0.111D-02 0.120D-02-0.333D-02-0.118D-01
 Coeff:     -0.768D-02 0.228D-01 0.334D-01-0.445D-01-0.315D+00-0.363D+00
 Coeff:      0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.90D-05 DE=-5.00D-11 OVMax= 3.53D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.02D+00  1.13D+00  1.02D+00  9.16D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.11D+00  1.13D+00  1.85D+00  2.03D+00
 E= -2747.58984755089     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58984755103     IErMin=20 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 2.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-06 0.681D-04-0.179D-03-0.516D-03 0.317D-03 0.165D-02
 Coeff-Com:  0.929D-03-0.249D-02-0.207D-02 0.279D-02 0.166D-01 0.235D-02
 Coeff-Com: -0.429D-01-0.111D-02 0.462D-01 0.111D+00-0.759D-01-0.944D+00
 Coeff-Com:  0.692D+00 0.119D+01
 Coeff:     -0.136D-06 0.681D-04-0.179D-03-0.516D-03 0.317D-03 0.165D-02
 Coeff:      0.929D-03-0.249D-02-0.207D-02 0.279D-02 0.166D-01 0.235D-02
 Coeff:     -0.429D-01-0.111D-02 0.462D-01 0.111D+00-0.759D-01-0.944D+00
 Coeff:      0.692D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.44D-05 DE= 5.82D-11 OVMax= 3.31D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58984755074     Delta-E=        0.000000000151 Rises=F Damp=F
 DIIS: error= 4.38D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58984755103     IErMin=20 ErrMin= 4.38D-08
 ErrMax= 4.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.246D-04-0.770D-04 0.567D-04-0.132D-03 0.498D-03
 Coeff-Com: -0.913D-04-0.484D-03-0.550D-03 0.216D-02 0.566D-02 0.423D-02
 Coeff-Com: -0.115D-01-0.202D-01 0.282D-01 0.188D+00 0.195D+00-0.104D+01
 Coeff-Com:  0.723D-01 0.157D+01
 Coeff:      0.115D-04-0.246D-04-0.770D-04 0.567D-04-0.132D-03 0.498D-03
 Coeff:     -0.913D-04-0.484D-03-0.550D-03 0.216D-02 0.566D-02 0.423D-02
 Coeff:     -0.115D-01-0.202D-01 0.282D-01 0.188D+00 0.195D+00-0.104D+01
 Coeff:      0.723D-01 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.90D-05 DE= 1.51D-10 OVMax= 3.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.48D-08    CP:  1.00D+00
 E= -2747.58984755076     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58984755103     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 8.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-05 0.205D-04-0.105D-03-0.173D-03 0.841D-04 0.449D-03
 Coeff-Com: -0.291D-04-0.918D-03-0.270D-02 0.153D-02 0.107D-01-0.293D-02
 Coeff-Com: -0.162D-01-0.293D-01 0.471D-01 0.365D+00-0.301D+00-0.524D+00
 Coeff-Com: -0.383D-01 0.149D+01
 Coeff:      0.484D-05 0.205D-04-0.105D-03-0.173D-03 0.841D-04 0.449D-03
 Coeff:     -0.291D-04-0.918D-03-0.270D-02 0.153D-02 0.107D-01-0.293D-02
 Coeff:     -0.162D-01-0.293D-01 0.471D-01 0.365D+00-0.301D+00-0.524D+00
 Coeff:     -0.383D-01 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.09D-08 MaxDP=1.26D-05 DE=-2.00D-11 OVMax= 2.11D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.62D+00
 E= -2747.58984755073     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 9.28D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58984755103     IErMin=20 ErrMin= 9.28D-09
 ErrMax= 9.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-14 BMatP= 2.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-05-0.686D-04 0.131D-03-0.148D-03 0.870D-04 0.249D-04
 Coeff-Com:  0.722D-04-0.695D-03-0.146D-02-0.906D-03 0.340D-02 0.574D-02
 Coeff-Com: -0.150D-01-0.661D-01-0.584D-02 0.357D+00-0.146D+00-0.651D+00
 Coeff-Com:  0.348D+00 0.117D+01
 Coeff:      0.980D-05-0.686D-04 0.131D-03-0.148D-03 0.870D-04 0.249D-04
 Coeff:      0.722D-04-0.695D-03-0.146D-02-0.906D-03 0.340D-02 0.574D-02
 Coeff:     -0.150D-01-0.661D-01-0.584D-02 0.357D+00-0.146D+00-0.651D+00
 Coeff:      0.348D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=1.75D-06 DE= 2.82D-11 OVMax= 1.03D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.80D+00  9.75D-01
 E= -2747.58984755072     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.52D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58984755103     IErMin=20 ErrMin= 2.52D-09
 ErrMax= 2.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 8.81D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-05 0.659D-04-0.500D-04-0.549D-04 0.741D-06 0.186D-03
 Coeff-Com:  0.429D-03-0.531D-03-0.253D-02 0.119D-02 0.489D-02 0.325D-02
 Coeff-Com: -0.256D-01-0.809D-01 0.148D+00 0.786D-01-0.139D+00-0.247D+00
 Coeff-Com:  0.270D+00 0.989D+00
 Coeff:     -0.488D-05 0.659D-04-0.500D-04-0.549D-04 0.741D-06 0.186D-03
 Coeff:      0.429D-03-0.531D-03-0.253D-02 0.119D-02 0.489D-02 0.325D-02
 Coeff:     -0.256D-01-0.809D-01 0.148D+00 0.786D-01-0.139D+00-0.247D+00
 Coeff:      0.270D+00 0.989D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.70D-09 MaxDP=6.59D-07 DE= 1.64D-11 OVMax= 2.71D-07

 Error on total polarization charges =  0.01445
 SCF Done:  E(UBHandHLYP) =  -2747.58984755     A.U. after   24 cycles
            NFock= 24  Conv=0.57D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180991113D+03 PE=-9.643782953813D+03 EE= 2.588758208288D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 05:21:13 2021, MaxMem=  4294967296 cpu:      3363.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13131081D+03


 **** Warning!!: The largest beta MO coefficient is  0.13050979D+03

 Leave Link  801 at Sun Aug  1 05:21:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 05:21:13 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 05:21:14 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 05:25:36 2021, MaxMem=  4294967296 cpu:      4187.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-03 5.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-05 5.92D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-07 4.80D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-09 3.78D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-11 4.74D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-13 2.71D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-15 3.46D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.06D-16 2.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 05:43:11 2021, MaxMem=  4294967296 cpu:     16844.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Sun Aug  1 05:43:20 2021, MaxMem=  4294967296 cpu:       142.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 05:43:20 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 05:46:49 2021, MaxMem=  4294967296 cpu:      3346.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.51475430D+00 2.64070327D+00-5.14014760D-01
 Polarizability= 1.77599210D+02-3.17565157D+00 1.53457751D+02
                -8.12924431D+00-1.81763793D+00 1.36078465D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000046532    0.000033944   -0.000049210
      2        6           0.000176736   -0.000150747    0.000054091
      3        1          -0.000061088   -0.000174551    0.000044898
      4        1          -0.000033921   -0.000058694   -0.000010263
      5        1          -0.000036789    0.000013894   -0.000006086
      6        6          -0.000088508   -0.000047273   -0.000100910
      7        7          -0.000037109   -0.000041654    0.000025001
      8        1           0.000051593   -0.000022612    0.000051564
      9        1          -0.000045296    0.000136152   -0.000001022
     10        1          -0.000011937    0.000071931    0.000024394
     11        8           0.000072499   -0.000010557    0.000092055
     12        1          -0.000017748    0.000217854   -0.000119135
     13        8           0.000010857   -0.000049713    0.000073193
     14        1          -0.000004519   -0.000041962   -0.000068544
     15        8           0.000039444    0.000011447   -0.000042988
     16        1          -0.000055748   -0.000000112   -0.000092705
     17        6           0.000022538   -0.000027789   -0.000116727
     18        6          -0.000023509    0.000032954   -0.000015911
     19        6           0.000026831    0.000005452    0.000011642
     20        8           0.000011418    0.000020626   -0.000024131
     21        1           0.000038671    0.000005617    0.000004271
     22        1           0.000041252   -0.000067701    0.000176407
     23        7          -0.000046059   -0.000002733   -0.000046925
     24        1          -0.000015374    0.000037531    0.000049908
     25       29          -0.000026563   -0.000051053    0.000142643
     26       17           0.000065087    0.000140531   -0.000189427
     27        1          -0.000005921   -0.000013883    0.000099413
     28        1          -0.000000305    0.000033101    0.000034504
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000217854 RMS     0.000071471
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 05:46:49 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000265935 RMS     0.000089527
 Search for a local minimum.
 Step number  26 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .89527D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.94D-05 DEPred=-6.39D-05 R= 1.56D+00
 TightC=F SS=  1.41D+00  RLast= 2.03D-01 DXNew= 8.8932D-01 6.1024D-01
 Trust test= 1.56D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01
 ITU=  1 -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1  1
 ITU=  0  0  0  0  1  0
     Eigenvalues ---    0.00184   0.00264   0.00272   0.00300   0.00393
     Eigenvalues ---    0.00419   0.00881   0.01314   0.01384   0.01461
     Eigenvalues ---    0.02090   0.02905   0.03283   0.03876   0.04099
     Eigenvalues ---    0.04410   0.04419   0.04549   0.04762   0.04800
     Eigenvalues ---    0.04805   0.04887   0.05169   0.05414   0.05651
     Eigenvalues ---    0.05771   0.06063   0.06361   0.06797   0.07022
     Eigenvalues ---    0.09251   0.10169   0.12915   0.13200   0.13366
     Eigenvalues ---    0.13827   0.14515   0.15496   0.15796   0.16210
     Eigenvalues ---    0.16798   0.17198   0.17357   0.18670   0.20206
     Eigenvalues ---    0.20391   0.20774   0.23789   0.24766   0.26439
     Eigenvalues ---    0.27532   0.29249   0.30247   0.33054   0.33672
     Eigenvalues ---    0.34470   0.35851   0.35964   0.36041   0.36221
     Eigenvalues ---    0.36252   0.36356   0.36382   0.36926   0.36936
     Eigenvalues ---    0.46898   0.47008   0.47487   0.47999   0.48119
     Eigenvalues ---    0.49964   0.53329   0.56055   0.56297   0.78239
     Eigenvalues ---    0.87356   0.91246   2.91196
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23
 RFO step:  Lambda=-5.85601402D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.15D-04 SmlDif=  1.00D-05
 RMS Error=  0.6971087313D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.36169    0.31650    0.22414    0.09767
 Iteration  1 RMS(Cart)=  0.02434816 RMS(Int)=  0.00026154
 Iteration  2 RMS(Cart)=  0.00037896 RMS(Int)=  0.00003096
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00003096
 ITry= 1 IFail=0 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87937   0.00026   0.00032   0.00013   0.00045   2.87982
    R2        2.05193   0.00008   0.00008  -0.00007   0.00001   2.05194
    R3        2.05233   0.00003   0.00003  -0.00004  -0.00001   2.05232
    R4        2.04934   0.00002  -0.00005   0.00002  -0.00003   2.04931
    R5        2.87589  -0.00005  -0.00054   0.00003  -0.00051   2.87538
    R6        2.77846   0.00003   0.00002   0.00034   0.00036   2.77881
    R7        2.05693  -0.00006  -0.00021   0.00015  -0.00006   2.05688
    R8        2.48101  -0.00011  -0.00037  -0.00023  -0.00060   2.48040
    R9        2.28742   0.00000   0.00034   0.00004   0.00038   2.28780
   R10        1.91323  -0.00014  -0.00015   0.00000  -0.00016   1.91307
   R11        1.90833   0.00000   0.00003  -0.00010  -0.00007   1.90826
   R12        3.81844   0.00009   0.00005  -0.00018  -0.00012   3.81831
   R13        1.81184  -0.00005   0.00020  -0.00019   0.00001   1.81186
   R14        2.05737  -0.00006  -0.00021   0.00013  -0.00008   2.05729
   R15        2.30370  -0.00002  -0.00032  -0.00010  -0.00042   2.30328
   R16        3.88977   0.00000   0.00522   0.00206   0.00727   3.89704
   R17        2.05161  -0.00008  -0.00017   0.00002  -0.00015   2.05147
   R18        2.86715  -0.00005   0.00009  -0.00006   0.00003   2.86718
   R19        2.87923   0.00002   0.00008   0.00012   0.00020   2.87944
   R20        2.77838   0.00003   0.00020   0.00011   0.00031   2.77869
   R21        2.46092   0.00007   0.00044   0.00006   0.00050   2.46142
   R22        2.04894   0.00001   0.00001   0.00000   0.00000   2.04895
   R23        2.05209  -0.00005   0.00004  -0.00005  -0.00001   2.05207
   R24        1.81354   0.00009   0.00001   0.00000   0.00001   1.81354
   R25        1.91235  -0.00009  -0.00017   0.00005  -0.00012   1.91223
   R26        1.90821   0.00005   0.00015  -0.00008   0.00007   1.90828
   R27        4.31009   0.00011   0.00022   0.00002   0.00024   4.31034
    A1        1.95443   0.00021   0.00017   0.00122   0.00139   1.95582
    A2        1.94560   0.00004  -0.00026  -0.00060  -0.00087   1.94474
    A3        1.90336  -0.00003   0.00015  -0.00040  -0.00024   1.90312
    A4        1.90093  -0.00014  -0.00092  -0.00022  -0.00113   1.89980
    A5        1.86134  -0.00007   0.00030   0.00008   0.00038   1.86173
    A6        1.89545  -0.00002   0.00059  -0.00008   0.00051   1.89595
    A7        1.99699   0.00000  -0.00081  -0.00014  -0.00095   1.99604
    A8        1.96502   0.00002   0.00057  -0.00140  -0.00084   1.96418
    A9        1.91140   0.00003  -0.00122   0.00050  -0.00072   1.91068
   A10        1.88299   0.00003   0.00193  -0.00056   0.00139   1.88439
   A11        1.83188  -0.00003  -0.00116   0.00128   0.00014   1.83202
   A12        1.86666  -0.00005   0.00063   0.00055   0.00119   1.86785
   A13        2.07152  -0.00010  -0.00073   0.00033  -0.00039   2.07113
   A14        2.12959   0.00015   0.00068  -0.00017   0.00051   2.13009
   A15        2.08134  -0.00004   0.00002  -0.00013  -0.00011   2.08123
   A16        1.92034  -0.00010   0.00009  -0.00037  -0.00030   1.92005
   A17        1.90426   0.00003   0.00062   0.00017   0.00079   1.90505
   A18        1.96996   0.00015   0.00290   0.00082   0.00372   1.97368
   A19        1.85657   0.00003   0.00080  -0.00049   0.00032   1.85689
   A20        1.88128   0.00000  -0.00117  -0.00195  -0.00312   1.87816
   A21        1.92799  -0.00013  -0.00340   0.00173  -0.00165   1.92634
   A22        1.98393  -0.00026  -0.00084   0.00020  -0.00065   1.98329
   A23        2.00348  -0.00019  -0.00051  -0.00080  -0.00131   2.00217
   A24        1.83382  -0.00009   0.00028   0.00019   0.00047   1.83429
   A25        1.90984   0.00007   0.00014  -0.00009   0.00004   1.90988
   A26        1.87811  -0.00004   0.00060  -0.00015   0.00045   1.87856
   A27        1.99247   0.00001  -0.00082  -0.00038  -0.00120   1.99127
   A28        1.86732   0.00009   0.00109   0.00025   0.00134   1.86866
   A29        1.97393  -0.00005  -0.00110   0.00018  -0.00091   1.97302
   A30        2.11576  -0.00005   0.00058   0.00037   0.00095   2.11671
   A31        2.07250   0.00009  -0.00010   0.00033   0.00023   2.07272
   A32        2.09433  -0.00004  -0.00047  -0.00071  -0.00118   2.09316
   A33        1.95532  -0.00001   0.00015   0.00010   0.00024   1.95557
   A34        1.86467   0.00000   0.00019   0.00022   0.00042   1.86508
   A35        1.89912  -0.00001  -0.00011  -0.00051  -0.00062   1.89850
   A36        1.90026   0.00005   0.00048  -0.00028   0.00019   1.90045
   A37        1.94318  -0.00001  -0.00083   0.00045  -0.00037   1.94280
   A38        1.89894  -0.00003   0.00016   0.00002   0.00018   1.89912
   A39        1.98672   0.00007   0.00067  -0.00062   0.00005   1.98677
   A40        1.92556   0.00000  -0.00092   0.00098   0.00006   1.92562
   A41        1.92678  -0.00001  -0.00062  -0.00025  -0.00087   1.92591
   A42        1.84675  -0.00002  -0.00040   0.00012  -0.00028   1.84647
   A43        1.57143   0.00006   0.00189  -0.00046   0.00165   1.57308
   A44        1.65822   0.00008  -0.00027   0.00329   0.00326   1.66148
   A45        2.82220  -0.00027  -0.02838  -0.00516  -0.03351   2.78869
    D1        1.13997  -0.00006  -0.01112   0.00368  -0.00743   1.13254
    D2       -2.98499   0.00000  -0.00864   0.00165  -0.00699  -2.99198
    D3       -0.91071  -0.00004  -0.00830   0.00179  -0.00651  -0.91722
    D4       -0.99468  -0.00006  -0.00987   0.00352  -0.00634  -1.00102
    D5        1.16355   0.00000  -0.00739   0.00150  -0.00590   1.15765
    D6       -3.04536  -0.00004  -0.00705   0.00163  -0.00541  -3.05077
    D7       -3.08737  -0.00004  -0.01054   0.00426  -0.00627  -3.09364
    D8       -0.92914   0.00002  -0.00806   0.00224  -0.00583  -0.93497
    D9        1.14514  -0.00001  -0.00772   0.00237  -0.00535   1.13979
   D10       -0.67956  -0.00013  -0.00733  -0.00616  -0.01349  -0.69305
   D11        2.50365  -0.00007  -0.00668  -0.00694  -0.01361   2.49004
   D12       -2.88116  -0.00018  -0.00903  -0.00377  -0.01280  -2.89396
   D13        0.30205  -0.00012  -0.00838  -0.00454  -0.01292   0.28913
   D14        1.41604  -0.00012  -0.01009  -0.00474  -0.01483   1.40122
   D15       -1.68393  -0.00006  -0.00943  -0.00552  -0.01495  -1.69888
   D16       -0.70043  -0.00003   0.01778   0.00293   0.02071  -0.67972
   D17        1.33020  -0.00003   0.01915   0.00222   0.02138   1.35159
   D18       -2.80256  -0.00007   0.01728   0.00513   0.02241  -2.78015
   D19        1.51984   0.00001   0.01862   0.00131   0.01994   1.53977
   D20       -2.73271   0.00000   0.01999   0.00061   0.02061  -2.71211
   D21       -0.58229  -0.00004   0.01812   0.00351   0.02163  -0.56066
   D22       -2.80066  -0.00004   0.01853   0.00278   0.02131  -2.77935
   D23       -0.77002  -0.00004   0.01991   0.00208   0.02198  -0.74804
   D24        1.38040  -0.00009   0.01803   0.00498   0.02301   1.40341
   D25        0.05995  -0.00014  -0.00388  -0.00262  -0.00650   0.05345
   D26       -3.12208  -0.00018  -0.00450  -0.00187  -0.00637  -3.12845
   D27        2.11623   0.00000  -0.01897   0.00201  -0.01696   2.09927
   D28       -1.33276  -0.00024  -0.04788  -0.00258  -0.05045  -1.38322
   D29       -0.00810   0.00002  -0.02008   0.00331  -0.01678  -0.02488
   D30        2.82609  -0.00022  -0.04900  -0.00128  -0.05028   2.77581
   D31       -2.02976   0.00005  -0.01859   0.00408  -0.01451  -2.04427
   D32        0.80443  -0.00019  -0.04751  -0.00052  -0.04801   0.75642
   D33       -0.03842   0.00011  -0.00247  -0.00337  -0.00584  -0.04426
   D34        3.06588   0.00004  -0.00221  -0.00348  -0.00569   3.06019
   D35       -2.90278   0.00015   0.00848   0.00541   0.01381  -2.88896
   D36        1.52583  -0.00005   0.02541   0.00055   0.02605   1.55188
   D37        1.76544   0.00003   0.00662   0.00288   0.00951   1.77494
   D38       -1.33840   0.00010   0.00635   0.00297   0.00933  -1.32907
   D39       -2.42534   0.00006   0.00651   0.00268   0.00920  -2.41614
   D40        0.75401   0.00013   0.00624   0.00277   0.00902   0.76303
   D41       -0.22764   0.00007   0.00535   0.00286   0.00821  -0.21943
   D42        2.95172   0.00014   0.00508   0.00295   0.00803   2.95974
   D43        0.92933   0.00003   0.00650  -0.00272   0.00378   0.93311
   D44       -1.12917   0.00000   0.00586  -0.00287   0.00299  -1.12618
   D45        3.06052   0.00001   0.00586  -0.00299   0.00288   3.06339
   D46       -1.11987   0.00010   0.00657  -0.00265   0.00391  -1.11596
   D47        3.10481   0.00007   0.00593  -0.00280   0.00312   3.10794
   D48        1.01132   0.00008   0.00593  -0.00292   0.00301   1.01433
   D49        3.02271   0.00001   0.00663  -0.00285   0.00378   3.02649
   D50        0.96421  -0.00002   0.00600  -0.00300   0.00300   0.96720
   D51       -1.12929  -0.00002   0.00600  -0.00312   0.00288  -1.12641
   D52        2.62062   0.00001  -0.00743  -0.00089  -0.00833   2.61229
   D53        0.58559   0.00004  -0.00603  -0.00147  -0.00750   0.57810
   D54       -1.69960  -0.00007  -0.00632  -0.00063  -0.00695  -1.70655
   D55        2.54856  -0.00004  -0.00491  -0.00121  -0.00612   2.54244
   D56        0.50917  -0.00002  -0.00733  -0.00079  -0.00812   0.50105
   D57       -1.52586   0.00001  -0.00592  -0.00137  -0.00729  -1.53315
   D58        3.13382   0.00017   0.00078   0.00220   0.00298   3.13681
   D59       -0.04460   0.00010   0.00106   0.00211   0.00318  -0.04142
         Item               Value     Threshold  Converged?
 Maximum Force            0.000266     0.000450     YES
 RMS     Force            0.000090     0.000300     YES
 Maximum Displacement     0.137801     0.001800     NO 
 RMS     Displacement     0.024366     0.001200     NO 
 Predicted change in Energy=-2.375563D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 05:46:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.577250   -1.422497   -0.331305
      2          6           0       -2.775748   -0.138884   -0.151572
      3          1           0       -4.432505   -1.466120    0.336292
      4          1           0       -2.960291   -2.301436   -0.169084
      5          1           0       -3.969381   -1.456185   -1.341813
      6          6           0       -2.112404    0.001430    1.210596
      7          7           0       -1.738335    0.026611   -1.180508
      8          1           0       -3.441585    0.718607   -0.229656
      9          1           0       -1.308464   -0.866645   -1.385850
     10          1           0       -2.169542    0.339282   -2.038418
     11          8           0       -2.774805   -0.383954    2.276220
     12          1           0       -3.628534   -0.772889    2.078326
     13          8           0       -1.014657    0.494543    1.342761
     14          1           0        2.405499    1.158193    1.408721
     15          8           0        1.121864   -0.208574   -0.836407
     16          1           0        4.666851    1.282670    0.425547
     17          6           0        2.492046    1.354524    0.341404
     18          6           0        2.205631    0.024206   -0.329613
     19          6           0        3.875373    1.917972    0.040248
     20          8           0        3.113291   -0.909982   -0.334392
     21          1           0        3.977096    2.879577    0.530736
     22          1           0        3.939606   -0.649935    0.078619
     23          7           0        1.403740    2.269768   -0.032825
     24          1           0        4.023178    2.051983   -1.027177
     25         29           0       -0.269549    1.299053   -0.627117
     26         17           0       -1.456780    3.193687   -1.078225
     27          1           0        1.688251    2.856504   -0.806616
     28          1           0        1.197536    2.900049    0.728726
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523933   0.000000
     3  H    1.085841   2.178167   0.000000
     4  H    1.086043   2.170482   1.766515   0.000000
     5  H    1.084448   2.139326   1.740867   1.762954   0.000000
     6  C    2.559453   1.521583   2.881142   2.815249   3.476751
     7  N    2.490515   1.470484   3.433290   2.817083   2.683705
     8  H    2.147804   1.088452   2.464802   3.058754   2.499036
     9  H    2.562894   2.050853   3.617289   2.503533   2.725798
    10  H    2.828382   2.038705   3.744293   3.330629   2.635979
    11  O    2.919191   2.440129   2.771709   3.112982   3.958137
    12  H    2.496185   2.470152   2.040005   2.798903   3.504343
    13  O    3.611706   2.394932   4.066800   3.726750   4.443272
    14  H    6.743956   5.564373   7.402393   6.576489   7.418862
    15  O    4.879590   3.957932   5.814435   4.635663   5.266188
    16  H    8.709532   7.599089   9.505898   8.448236   9.230894
    17  C    6.708258   5.497540   7.476996   6.584422   7.244539
    18  C    5.961095   4.987226   6.835887   5.667550   6.430154
    19  C    8.175474   6.964543   8.975553   8.035765   8.650734
    20  O    6.710143   5.942121   7.595930   6.233127   7.174781
    21  H    8.736080   7.428159   9.468066   8.686771   9.244013
    22  H    7.567563   6.738704   8.415747   7.099112   8.075874
    23  N    6.207428   4.825331   6.939370   6.321332   6.668329
    24  H    8.385866   7.196664   9.259302   8.273900   8.734257
    25  Cu   4.293626   2.928282   5.089650   4.518120   4.668071
    26  Cl   5.134533   3.701944   5.706978   5.769182   5.291876
    27  H    6.801563   5.415599   7.579906   6.972785   7.134040
    28  H    6.527377   5.079077   7.135461   6.719304   7.068306
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.420318   0.000000
     8  H    2.086958   2.069792   0.000000
     9  H    2.853315   1.012354   2.898278   0.000000
    10  H    3.267033   1.009809   2.243569   1.619124   0.000000
    11  O    1.312573   3.632051   2.817738   3.974154   4.416505
    12  H    1.910804   3.851239   2.754322   4.170375   4.507013
    13  O    1.210651   2.666375   2.900462   3.063409   3.576344
    14  H    4.667848   5.015570   6.088178   5.069825   5.786569
    15  O    3.833381   2.890407   4.696049   2.577099   3.546594
    16  H    6.943787   6.721867   8.154398   6.603416   7.327849
    17  C    4.877224   4.687823   5.994871   4.728729   5.331479
    18  C    4.584559   4.034710   5.690627   3.775992   4.707592
    19  C    6.395023   6.048240   7.419515   6.054751   6.584384
    20  O    5.524993   5.013122   6.754975   4.545257   5.689701
    21  H    6.769634   6.613163   7.764330   6.756081   7.129853
    22  H    6.191322   5.855093   7.513316   5.452877   6.540801
    23  N    4.365171   4.027600   5.091367   4.361630   4.529627
    24  H    6.845273   6.109064   7.624737   6.088797   6.504285
    25  Cu   2.908114   2.020565   3.249108   2.518982   2.553998
    26  Cl   3.982342   3.181211   3.284135   4.074669   3.094774
    27  H    5.163872   4.459773   5.587370   4.814317   4.768260
    28  H    4.426047   4.530029   5.215231   4.993942   5.054882
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958794   0.000000
    13  O    2.177434   2.996629   0.000000
    14  H    5.474150   6.370793   3.484574   0.000000
    15  O    4.990314   5.601820   3.131752   2.925128   0.000000
    16  H    7.847348   8.704620   5.808784   2.468975   4.047626
    17  C    5.874141   6.708523   3.746899   1.088670   2.389124
    18  C    5.635752   6.361682   3.659003   2.085109   1.218843
    19  C    7.383990   8.228190   5.256909   2.147210   3.587832
    20  O    6.462328   7.161858   4.671776   2.795847   2.170202
    21  H    7.699709   8.577945   5.591545   2.490770   4.422456
    22  H    7.069902   7.828836   5.239524   2.718821   2.995287
    23  N    5.462066   6.248079   3.300350   2.077781   2.620569
    24  H    7.940956   8.727699   5.781177   3.057670   3.682952
    25  Cu   4.187861   4.784886   2.254516   3.364574   2.062225
    26  Cl   5.078287   5.514893   3.652673   5.024473   4.275893
    27  H    6.318489   7.054330   4.183825   2.882086   3.117112
    28  H    5.381348   6.213119   3.325252   2.226124   3.481222
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177618   0.000000
    18  C    2.865590   1.517248   0.000000
    19  C    1.085589   1.523733   2.551702   0.000000
    20  O    2.792629   2.443488   1.302528   2.952702   0.000000
    21  H    1.742682   2.137056   3.468636   1.084256   3.981880
    22  H    2.093850   2.486432   1.904676   2.568998   0.959686
    23  N    3.439821   1.470418   2.402844   2.497613   3.622751
    24  H    1.765380   2.168831   2.811041   1.085910   3.175072
    25  Cu   5.047417   2.927032   2.800046   4.243680   4.050820
    26  Cl   6.588792   4.581603   4.900946   5.595559   6.186998
    27  H    3.587093   2.054258   2.918411   2.526167   4.054646
    28  H    3.839789   2.052905   3.225958   2.934159   4.395074
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.558550   0.000000
    23  N    2.704003   3.868812   0.000000
    24  H    1.764690   2.920639   2.810271   0.000000
    25  Cu   4.676823   4.691866   2.023701   4.376581   0.000000
    26  Cl   5.675775   6.725526   3.182618   5.597859   2.280932
    27  H    2.651010   4.259971   1.011908   2.479472   2.508157
    28  H    2.786677   4.532546   1.009819   3.433171   2.560046
                   26         27         28
    26  Cl   0.000000
    27  H    3.174694   0.000000
    28  H    3.224390   1.612443   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.72D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.729218    1.270479   -0.923977
      2          6           0        2.695941    0.324633   -0.323907
      3          1           0        4.623108    1.339662   -0.311419
      4          1           0        3.321111    2.267275   -1.063026
      5          1           0        4.042169    0.886577   -1.888709
      6          6           0        2.123039    0.784483    1.008586
      7          7           0        1.571824    0.065897   -1.235904
      8          1           0        3.162531   -0.635820   -0.112836
      9          1           0        1.321341    0.915174   -1.726667
     10          1           0        1.862943   -0.595518   -1.941237
     11          8           0        2.929501    1.339849    1.882679
     12          1           0        3.827639    1.445461    1.564122
     13          8           0        0.960370    0.615339    1.300588
     14          1           0       -2.508080    0.778505    1.592968
     15          8           0       -1.143739    1.023061   -0.982909
     16          1           0       -4.814240    0.841517    0.713482
     17          6           0       -2.713881    0.269834    0.652701
     18          6           0       -2.210649    1.212116   -0.424753
     19          6           0       -4.202481   -0.042134    0.560462
     20          8           0       -2.903584    2.269334   -0.738934
     21          1           0       -4.463093   -0.744635    1.344161
     22          1           0       -3.732077    2.346198   -0.260720
     23          7           0       -1.869518   -0.932952    0.602852
     24          1           0       -4.455183   -0.480053   -0.400563
     25         29           0       -0.081794   -0.601415   -0.285681
     26         17           0        0.651049   -2.751711   -0.081192
     27          1           0       -2.326807   -1.661683    0.070127
     28          1           0       -1.740807   -1.310283    1.530639
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7235642      0.3505280      0.2888755
 Leave Link  202 at Sun Aug  1 05:46:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.9459780796 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.64D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    292.866 Ang**2
 GePol: Cavity volume                                =    304.196 Ang**3
 Leave Link  301 at Sun Aug  1 05:46:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 05:46:51 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 05:46:51 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.006047    0.000652    0.002377 Ang=   0.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05368224330    
 Leave Link  401 at Sun Aug  1 05:46:54 2021, MaxMem=  4294967296 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1690    917.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2154.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.44D-11 for   1447   1412.
 E= -2747.58855158594    
 DIIS: error= 1.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58855158594     IErMin= 1 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 7.84D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.78D-03 MaxDP=1.84D-01              OVMax= 5.28D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.50D-03    CP:  9.90D-01
 E= -2747.58980749866     Delta-E=       -0.001255912714 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58980749866     IErMin= 2 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-05 BMatP= 7.84D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
 Coeff-Com: -0.478D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.477D-01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.04D-02 DE=-1.26D-03 OVMax= 1.41D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  9.89D-01  1.05D+00
 E= -2747.58985526492     Delta-E=       -0.000047766262 Rises=F Damp=F
 DIIS: error= 6.92D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58985526492     IErMin= 3 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 9.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.247D+00 0.772D+00
 Coeff:     -0.191D-01 0.247D+00 0.772D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=2.05D-02 DE=-4.78D-05 OVMax= 6.08D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.15D-05    CP:  9.88D-01  1.07D+00  1.05D+00
 E= -2747.58986045302     Delta-E=       -0.000005188098 Rises=F Damp=F
 DIIS: error= 7.30D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58986045302     IErMin= 3 ErrMin= 6.92D-05
 ErrMax= 7.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 2.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-03-0.101D+00 0.390D+00 0.710D+00
 Coeff:      0.506D-03-0.101D+00 0.390D+00 0.710D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=2.19D-03 DE=-5.19D-06 OVMax= 4.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  9.88D-01  1.07D+00  1.16D+00  9.50D-01
 E= -2747.58986380953     Delta-E=       -0.000003356512 Rises=F Damp=F
 DIIS: error= 6.23D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58986380953     IErMin= 5 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 9.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D-03-0.503D-01 0.119D+00 0.277D+00 0.653D+00
 Coeff:      0.970D-03-0.503D-01 0.119D+00 0.277D+00 0.653D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.60D-03 DE=-3.36D-06 OVMax= 3.56D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.10D-06    CP:  9.88D-01  1.07D+00  1.16D+00  9.33D-01  1.47D+00
 E= -2747.58986488601     Delta-E=       -0.000001076478 Rises=F Damp=F
 DIIS: error= 5.81D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58986488601     IErMin= 6 ErrMin= 5.81D-05
 ErrMax= 5.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-03 0.597D-01-0.245D+00-0.437D+00 0.573D-01 0.156D+01
 Coeff:     -0.201D-03 0.597D-01-0.245D+00-0.437D+00 0.573D-01 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.53D-05 MaxDP=4.90D-03 DE=-1.08D-06 OVMax= 9.98D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.93D-06    CP:  9.88D-01  1.07D+00  1.14D+00  9.62D-01  2.83D+00
                    CP:  3.00D+00
 E= -2747.58986726700     Delta-E=       -0.000002380990 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58986726700     IErMin= 7 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 7.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.939D-03 0.446D-01-0.901D-01-0.224D+00-0.653D+00-0.127D+00
 Coeff-Com:  0.205D+01
 Coeff:     -0.939D-03 0.446D-01-0.901D-01-0.224D+00-0.653D+00-0.127D+00
 Coeff:      0.205D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.92D-05 MaxDP=9.75D-03 DE=-2.38D-06 OVMax= 1.74D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.30D-05    CP:  9.87D-01  1.09D+00  1.08D+00  1.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58987008556     Delta-E=       -0.000002818565 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987008556     IErMin= 8 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 4.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03-0.262D-01 0.127D+00 0.215D+00-0.217D+00-0.984D+00
 Coeff-Com:  0.456D+00 0.143D+01
 Coeff:     -0.114D-03-0.262D-01 0.127D+00 0.215D+00-0.217D+00-0.984D+00
 Coeff:      0.456D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.56D-05 MaxDP=9.11D-03 DE=-2.82D-06 OVMax= 1.48D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  9.86D-01  1.10D+00  1.02D+00  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.93D+00
 E= -2747.58987119754     Delta-E=       -0.000001111978 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987119754     IErMin= 9 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 1.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-03-0.272D-01 0.930D-01 0.180D+00 0.760D-01-0.478D+00
 Coeff-Com: -0.375D+00 0.780D+00 0.752D+00
 Coeff:      0.213D-03-0.272D-01 0.930D-01 0.180D+00 0.760D-01-0.478D+00
 Coeff:     -0.375D+00 0.780D+00 0.752D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=4.58D-03 DE=-1.11D-06 OVMax= 4.88D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.07D-06    CP:  9.86D-01  1.10D+00  1.00D+00  1.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00  1.45D+00
 E= -2747.58987131403     Delta-E=       -0.000000116493 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987131403     IErMin=10 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-09 BMatP= 5.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.757D-02 0.190D-01 0.419D-01 0.677D-01-0.416D-01
 Coeff-Com: -0.240D+00 0.974D-01 0.314D+00 0.749D+00
 Coeff:      0.118D-03-0.757D-02 0.190D-01 0.419D-01 0.677D-01-0.416D-01
 Coeff:     -0.240D+00 0.974D-01 0.314D+00 0.749D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=1.16D-03 DE=-1.16D-07 OVMax= 1.19D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.86D-01  1.10D+00  9.98D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.59D+00  1.08D+00
 E= -2747.58987132491     Delta-E=       -0.000000010882 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987132491     IErMin=11 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 9.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-05 0.342D-02-0.152D-01-0.265D-01 0.143D-01 0.107D+00
 Coeff-Com: -0.227D-01-0.156D+00-0.511D-01 0.402D+00 0.745D+00
 Coeff:      0.169D-05 0.342D-02-0.152D-01-0.265D-01 0.143D-01 0.107D+00
 Coeff:     -0.227D-01-0.156D+00-0.511D-01 0.402D+00 0.745D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=7.84D-04 DE=-1.09D-08 OVMax= 4.24D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.86D-01  1.11D+00  9.96D-01  1.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.28D+00  1.67D+00  1.37D+00
                    CP:  1.16D+00
 E= -2747.58987132916     Delta-E=       -0.000000004245 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987132916     IErMin=12 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 4.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.293D-02-0.920D-02-0.184D-01-0.140D-01 0.425D-01
 Coeff-Com:  0.549D-01-0.704D-01-0.997D-01-0.458D-01 0.199D+00 0.958D+00
 Coeff:     -0.288D-04 0.293D-02-0.920D-02-0.184D-01-0.140D-01 0.425D-01
 Coeff:      0.549D-01-0.704D-01-0.997D-01-0.458D-01 0.199D+00 0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.52D-04 DE=-4.24D-09 OVMax= 2.86D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  9.86D-01  1.11D+00  9.96D-01  1.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.28D+00  1.70D+00  1.45D+00
                    CP:  1.32D+00  1.48D+00
 E= -2747.58987133216     Delta-E=       -0.000000002997 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987133216     IErMin=13 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05-0.315D-02 0.138D-01 0.242D-01-0.117D-01-0.942D-01
 Coeff-Com:  0.152D-01 0.140D+00 0.471D-01-0.343D+00-0.685D+00-0.559D-01
 Coeff-Com:  0.195D+01
 Coeff:      0.123D-05-0.315D-02 0.138D-01 0.242D-01-0.117D-01-0.942D-01
 Coeff:      0.152D-01 0.140D+00 0.471D-01-0.343D+00-0.685D+00-0.559D-01
 Coeff:      0.195D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=3.86D-04 DE=-3.00D-09 OVMax= 6.56D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00  1.73D+00  1.59D+00
                    CP:  1.41D+00  2.40D+00  3.00D+00
 E= -2747.58987133714     Delta-E=       -0.000000004984 Rises=F Damp=F
 DIIS: error= 9.70D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987133714     IErMin=14 ErrMin= 9.70D-07
 ErrMax= 9.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-04-0.336D-02 0.121D-01 0.228D-01 0.566D-02-0.680D-01
 Coeff-Com: -0.339D-01 0.106D+00 0.100D+00-0.136D+00-0.384D+00-0.782D+00
 Coeff-Com:  0.906D+00 0.125D+01
 Coeff:      0.210D-04-0.336D-02 0.121D-01 0.228D-01 0.566D-02-0.680D-01
 Coeff:     -0.339D-01 0.106D+00 0.100D+00-0.136D+00-0.384D+00-0.782D+00
 Coeff:      0.906D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=2.73D-04 DE=-4.98D-09 OVMax= 6.15D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.62D-07    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.75D+00  1.66D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58987133975     Delta-E=       -0.000000002607 Rises=F Damp=F
 DIIS: error= 4.16D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987133975     IErMin=15 ErrMin= 4.16D-07
 ErrMax= 4.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 5.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.339D-03 0.701D-04 0.990D-03 0.895D-02 0.752D-02
 Coeff-Com: -0.257D-01-0.101D-01 0.392D-01 0.644D-01 0.136D+00-0.464D+00
 Coeff-Com: -0.348D+00 0.693D+00 0.899D+00
 Coeff:      0.106D-04-0.339D-03 0.701D-04 0.990D-03 0.895D-02 0.752D-02
 Coeff:     -0.257D-01-0.101D-01 0.392D-01 0.644D-01 0.136D+00-0.464D+00
 Coeff:     -0.348D+00 0.693D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.33D-07 MaxDP=1.47D-04 DE=-2.61D-09 OVMax= 3.29D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.77D+00  1.69D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  2.64D+00  1.56D+00
 E= -2747.58987134038     Delta-E=       -0.000000000629 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987134038     IErMin=16 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-05 0.909D-03-0.358D-02-0.651D-02 0.109D-02 0.223D-01
 Coeff-Com:  0.278D-02-0.350D-01-0.158D-01 0.487D-01 0.168D+00 0.759D-01
 Coeff-Com: -0.337D+00-0.184D+00 0.223D+00 0.104D+01
 Coeff:     -0.344D-05 0.909D-03-0.358D-02-0.651D-02 0.109D-02 0.223D-01
 Coeff:      0.278D-02-0.350D-01-0.158D-01 0.487D-01 0.168D+00 0.759D-01
 Coeff:     -0.337D+00-0.184D+00 0.223D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=4.34D-05 DE=-6.29D-10 OVMax= 1.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00  1.77D+00  1.69D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  2.92D+00  1.78D+00
                    CP:  1.60D+00
 E= -2747.58987134042     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 4.27D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58987134042     IErMin=17 ErrMin= 4.27D-08
 ErrMax= 4.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 3.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05 0.210D-03-0.685D-03-0.134D-02-0.814D-03 0.315D-02
 Coeff-Com:  0.374D-02-0.574D-02-0.637D-02-0.141D-02 0.231D-01 0.588D-01
 Coeff-Com: -0.169D-01-0.119D+00-0.615D-01 0.198D+00 0.926D+00
 Coeff:     -0.179D-05 0.210D-03-0.685D-03-0.134D-02-0.814D-03 0.315D-02
 Coeff:      0.374D-02-0.574D-02-0.637D-02-0.141D-02 0.231D-01 0.588D-01
 Coeff:     -0.169D-01-0.119D+00-0.615D-01 0.198D+00 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.86D-05 DE=-4.64D-11 OVMax= 1.55D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00  1.78D+00  1.69D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  2.98D+00  1.81D+00
                    CP:  1.82D+00  1.41D+00
 E= -2747.58987134046     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58987134046     IErMin=18 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 4.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-06-0.178D-03 0.739D-03 0.132D-02-0.503D-03-0.500D-02
 Coeff-Com:  0.459D-03 0.738D-02 0.295D-02-0.152D-01-0.335D-01-0.854D-02
 Coeff-Com:  0.888D-01 0.125D-01-0.775D-01-0.230D+00 0.267D+00 0.989D+00
 Coeff:      0.373D-06-0.178D-03 0.739D-03 0.132D-02-0.503D-03-0.500D-02
 Coeff:      0.459D-03 0.738D-02 0.295D-02-0.152D-01-0.335D-01-0.854D-02
 Coeff:      0.888D-01 0.125D-01-0.775D-01-0.230D+00 0.267D+00 0.989D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=1.79D-05 DE=-3.91D-11 OVMax= 8.67D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00  1.78D+00  1.69D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.94D+00  1.69D+00  1.51D+00
 E= -2747.58987134030     Delta-E=        0.000000000160 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58987134046     IErMin=19 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-06-0.592D-04 0.215D-03 0.406D-03 0.863D-04-0.123D-02
 Coeff-Com: -0.523D-03 0.190D-02 0.144D-02-0.209D-02-0.822D-02-0.116D-01
 Coeff-Com:  0.152D-01 0.220D-01 0.227D-03-0.610D-01-0.131D+00 0.115D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.343D-06-0.592D-04 0.215D-03 0.406D-03 0.863D-04-0.123D-02
 Coeff:     -0.523D-03 0.190D-02 0.144D-02-0.209D-02-0.822D-02-0.116D-01
 Coeff:      0.152D-01 0.220D-01 0.227D-03-0.610D-01-0.131D+00 0.115D+00
 Coeff:      0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=8.13D-06 DE= 1.60D-10 OVMax= 6.30D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.02D-09    CP:  9.86D-01  1.11D+00  9.95D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00  1.78D+00  1.69D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.97D+00  1.75D+00  1.68D+00  1.56D+00
 E= -2747.58987134041     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58987134046     IErMin=20 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 4.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-07 0.537D-04-0.230D-03-0.402D-03 0.199D-03 0.157D-02
 Coeff-Com: -0.248D-03-0.229D-02-0.973D-03 0.560D-02 0.985D-02 0.239D-02
 Coeff-Com: -0.309D-01-0.397D-03 0.287D-01 0.767D-01-0.129D+00-0.357D+00
 Coeff-Com:  0.198D+00 0.120D+01
 Coeff:     -0.704D-07 0.537D-04-0.230D-03-0.402D-03 0.199D-03 0.157D-02
 Coeff:     -0.248D-03-0.229D-02-0.973D-03 0.560D-02 0.985D-02 0.239D-02
 Coeff:     -0.309D-01-0.397D-03 0.287D-01 0.767D-01-0.129D+00-0.357D+00
 Coeff:      0.198D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=3.06D-06 DE=-1.07D-10 OVMax= 6.71D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58987134077     Delta-E=       -0.000000000361 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58987134077     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 2.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04-0.861D-04-0.164D-03-0.772D-04 0.440D-03 0.312D-03
 Coeff-Com: -0.660D-03-0.800D-03 0.888D-03 0.247D-02 0.809D-02-0.513D-02
 Coeff-Com: -0.139D-01-0.450D-02 0.254D-01 0.985D-01-0.135D-01-0.765D+00
 Coeff-Com: -0.160D+00 0.183D+01
 Coeff:      0.237D-04-0.861D-04-0.164D-03-0.772D-04 0.440D-03 0.312D-03
 Coeff:     -0.660D-03-0.800D-03 0.888D-03 0.247D-02 0.809D-02-0.513D-02
 Coeff:     -0.139D-01-0.450D-02 0.254D-01 0.985D-01-0.135D-01-0.765D+00
 Coeff:     -0.160D+00 0.183D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.98D-05 DE=-3.61D-10 OVMax= 1.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00
 E= -2747.58987134060     Delta-E=        0.000000000166 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58987134077     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04 0.136D-04-0.852D-04-0.196D-03 0.243D-03 0.263D-03
 Coeff-Com:  0.323D-04-0.173D-02-0.139D-02 0.253D-03 0.849D-02-0.201D-02
 Coeff-Com: -0.102D-01-0.247D-01 0.466D-01 0.151D+00-0.553D-02-0.579D+00
 Coeff-Com: -0.317D+00 0.174D+01
 Coeff:      0.117D-04 0.136D-04-0.852D-04-0.196D-03 0.243D-03 0.263D-03
 Coeff:      0.323D-04-0.173D-02-0.139D-02 0.253D-03 0.849D-02-0.201D-02
 Coeff:     -0.102D-01-0.247D-01 0.466D-01 0.151D+00-0.553D-02-0.579D+00
 Coeff:     -0.317D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.60D-08 MaxDP=5.94D-06 DE= 1.66D-10 OVMax= 9.49D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.59D+00
 E= -2747.58987134067     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 6.93D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58987134077     IErMin=20 ErrMin= 6.93D-09
 ErrMax= 6.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 7.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.39D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.40D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.50D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.59D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.59D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.868D-04-0.147D-03 0.684D-04-0.206D-02-0.208D-04 0.345D-02
 Coeff-Com:  0.276D-02-0.180D-02-0.372D-01-0.231D-01 0.262D+00 0.147D+00
 Coeff-Com: -0.583D+00-0.379D+00 0.161D+01
 Coeff:      0.868D-04-0.147D-03 0.684D-04-0.206D-02-0.208D-04 0.345D-02
 Coeff:      0.276D-02-0.180D-02-0.372D-01-0.231D-01 0.262D+00 0.147D+00
 Coeff:     -0.583D+00-0.379D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=3.08D-06 DE=-6.82D-11 OVMax= 5.46D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.05D-09    CP:  1.00D+00  1.71D+00  1.79D+00
 E= -2747.58987134058     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 2.79D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58987134077     IErMin=16 ErrMin= 2.79D-09
 ErrMax= 2.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-15 BMatP= 2.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.35D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.115D-03 0.996D-04-0.579D-03-0.123D-02 0.123D-02 0.288D-02
 Coeff-Com:  0.514D-02-0.222D-01-0.472D-01 0.797D-01 0.221D+00-0.762D-01
 Coeff-Com: -0.694D+00 0.493D+00 0.104D+01
 Coeff:      0.115D-03 0.996D-04-0.579D-03-0.123D-02 0.123D-02 0.288D-02
 Coeff:      0.514D-02-0.222D-01-0.472D-01 0.797D-01 0.221D+00-0.762D-01
 Coeff:     -0.694D+00 0.493D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.63D-06 DE= 9.55D-11 OVMax= 2.38D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.15D-09    CP:  1.00D+00  1.83D+00  1.85D+00  1.50D+00
 E= -2747.58987134070     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 9.82D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58987134077     IErMin=16 ErrMin= 9.82D-10
 ErrMax= 9.82D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-15 BMatP= 8.75D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.64D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.397D-05 0.274D-03-0.366D-04-0.635D-03-0.792D-04 0.153D-02
 Coeff-Com:  0.461D-02-0.589D-02-0.502D-01 0.163D-01 0.124D+00-0.283D-01
 Coeff-Com: -0.363D+00 0.216D+00 0.109D+01
 Coeff:      0.397D-05 0.274D-03-0.366D-04-0.635D-03-0.792D-04 0.153D-02
 Coeff:      0.461D-02-0.589D-02-0.502D-01 0.163D-01 0.124D+00-0.283D-01
 Coeff:     -0.363D+00 0.216D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.58D-06 DE=-1.18D-10 OVMax= 8.75D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.03D-10    CP:  1.00D+00  1.92D+00  1.70D+00  1.66D+00  1.84D+00
 E= -2747.58987134062     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 4.15D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58987134077     IErMin=16 ErrMin= 4.15D-10
 ErrMax= 4.15D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-16 BMatP= 2.15D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.39D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.237D-03 0.154D-03-0.553D-03-0.501D-03-0.327D-04 0.519D-02
 Coeff-Com:  0.321D-02-0.351D-01-0.226D-01 0.640D-01 0.112D+00-0.253D+00
 Coeff-Com: -0.124D+00 0.466D+00 0.785D+00
 Coeff:      0.237D-03 0.154D-03-0.553D-03-0.501D-03-0.327D-04 0.519D-02
 Coeff:      0.321D-02-0.351D-01-0.226D-01 0.640D-01 0.112D+00-0.253D+00
 Coeff:     -0.124D+00 0.466D+00 0.785D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.96D-09 MaxDP=5.45D-07 DE= 8.00D-11 OVMax= 2.16D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987134     A.U. after   26 cycles
            NFock= 26  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181044584D+03 PE=-9.643144724822D+03 EE= 2.588427830818D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 05:50:48 2021, MaxMem=  4294967296 cpu:      3691.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14066811D+03


 **** Warning!!: The largest beta MO coefficient is  0.13961755D+03

 Leave Link  801 at Sun Aug  1 05:50:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 05:50:49 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 05:50:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 05:55:11 2021, MaxMem=  4294967296 cpu:      4180.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.67D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-03 6.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-05 5.93D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.56D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 5.13D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-13 2.86D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-15 3.35D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.24D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 06:12:49 2021, MaxMem=  4294967296 cpu:     16909.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Sun Aug  1 06:12:58 2021, MaxMem=  4294967296 cpu:       141.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 06:12:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 06:16:32 2021, MaxMem=  4294967296 cpu:      3411.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.39994185D+00 2.70831372D+00-4.42783998D-01
 Polarizability= 1.77171765D+02-3.13800269D+00 1.53844732D+02
                -8.16067489D+00-1.61653228D+00 1.36181460D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018208   -0.000050441   -0.000126446
      2        6           0.000118666    0.000001664   -0.000111693
      3        1          -0.000028738   -0.000077457    0.000037621
      4        1          -0.000039811   -0.000007473   -0.000017164
      5        1          -0.000014323    0.000032459   -0.000011316
      6        6          -0.000008085   -0.000057459   -0.000067760
      7        7          -0.000009922    0.000029907    0.000007286
      8        1          -0.000025088    0.000056482    0.000053762
      9        1           0.000017203   -0.000045077    0.000039313
     10        1          -0.000016614   -0.000049699    0.000028589
     11        8           0.000057073    0.000050074    0.000079992
     12        1          -0.000070672    0.000133744    0.000023400
     13        8           0.000020632    0.000025766    0.000085167
     14        1          -0.000036620    0.000003835    0.000022199
     15        8           0.000004202   -0.000019691   -0.000056907
     16        1          -0.000004671   -0.000000881   -0.000000411
     17        6           0.000056977    0.000014266   -0.000062975
     18        6           0.000030268   -0.000057372   -0.000031614
     19        6          -0.000011421   -0.000034568   -0.000014867
     20        8          -0.000006090    0.000010640    0.000022632
     21        1           0.000006387   -0.000007442    0.000005327
     22        1          -0.000025256    0.000016283    0.000033165
     23        7           0.000026894    0.000040956    0.000002674
     24        1          -0.000033954   -0.000015596   -0.000005374
     25       29           0.000016146    0.000028556    0.000073737
     26       17          -0.000028883    0.000001382   -0.000011195
     27        1           0.000026647   -0.000014118    0.000013689
     28        1          -0.000002740   -0.000008741   -0.000010832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000133744 RMS     0.000043528
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Aug  1 06:16:32 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000168633 RMS     0.000053498
 Search for a local minimum.
 Step number  27 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .53498D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.38D-05 DEPred=-2.38D-05 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 1.30D-01 DXNew= 1.0263D+00 3.9088D-01
 Trust test= 1.00D+00 RLast= 1.30D-01 DXMaxT set to 6.10D-01
 ITU=  1  1 -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0 -1
 ITU=  1  0  0  0  0  1  0
     Eigenvalues ---    0.00127   0.00179   0.00239   0.00298   0.00316
     Eigenvalues ---    0.00475   0.00761   0.01278   0.01310   0.01376
     Eigenvalues ---    0.01919   0.02858   0.03313   0.03892   0.04099
     Eigenvalues ---    0.04407   0.04421   0.04553   0.04756   0.04791
     Eigenvalues ---    0.04830   0.04888   0.05171   0.05510   0.05596
     Eigenvalues ---    0.05795   0.06064   0.06350   0.06795   0.07091
     Eigenvalues ---    0.09269   0.10175   0.12638   0.13231   0.13308
     Eigenvalues ---    0.13901   0.14549   0.15508   0.15779   0.16381
     Eigenvalues ---    0.16730   0.17173   0.17414   0.18735   0.20199
     Eigenvalues ---    0.20384   0.20778   0.23776   0.24807   0.26473
     Eigenvalues ---    0.27820   0.29128   0.30295   0.32942   0.33629
     Eigenvalues ---    0.34577   0.35772   0.36009   0.36026   0.36251
     Eigenvalues ---    0.36287   0.36393   0.36529   0.36937   0.36943
     Eigenvalues ---    0.46786   0.47102   0.47515   0.47891   0.48046
     Eigenvalues ---    0.50158   0.53182   0.55948   0.56313   0.80297
     Eigenvalues ---    0.87469   0.91351   2.89883
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.62818625D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.15D-04 SmlDif=  1.00D-05
 RMS Error=  0.3659676003D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.41811    0.17192    0.19579    0.19069    0.02350
 Iteration  1 RMS(Cart)=  0.00514105 RMS(Int)=  0.00000860
 Iteration  2 RMS(Cart)=  0.00001285 RMS(Int)=  0.00000416
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000416
 ITry= 1 IFail=0 DXMaxC= 2.05D-02 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87982   0.00017  -0.00014   0.00019   0.00004   2.87986
    R2        2.05194   0.00004  -0.00001   0.00006   0.00004   2.05198
    R3        2.05232  -0.00001   0.00000  -0.00003  -0.00003   2.05229
    R4        2.04931   0.00002  -0.00004   0.00005   0.00002   2.04933
    R5        2.87538   0.00012   0.00000   0.00000  -0.00001   2.87537
    R6        2.77881  -0.00007  -0.00029   0.00007  -0.00022   2.77859
    R7        2.05688   0.00005  -0.00005   0.00014   0.00009   2.05697
    R8        2.48040   0.00004   0.00023  -0.00015   0.00008   2.48048
    R9        2.28780   0.00004  -0.00005   0.00004  -0.00001   2.28779
   R10        1.91307   0.00004   0.00001   0.00002   0.00003   1.91310
   R11        1.90826  -0.00003   0.00009  -0.00010  -0.00001   1.90826
   R12        3.81831   0.00001  -0.00009  -0.00020  -0.00030   3.81802
   R13        1.81186   0.00001   0.00017  -0.00016   0.00001   1.81187
   R14        2.05729   0.00002  -0.00009   0.00010   0.00001   2.05730
   R15        2.30328   0.00000   0.00005  -0.00001   0.00004   2.30332
   R16        3.89704   0.00001  -0.00121   0.00090  -0.00031   3.89673
   R17        2.05147  -0.00001   0.00000  -0.00007  -0.00007   2.05140
   R18        2.86718   0.00001   0.00001  -0.00001   0.00000   2.86719
   R19        2.87944  -0.00006  -0.00005   0.00000  -0.00005   2.87939
   R20        2.77869  -0.00002  -0.00008   0.00003  -0.00006   2.77863
   R21        2.46142  -0.00005  -0.00004   0.00002  -0.00002   2.46140
   R22        2.04895   0.00000   0.00001  -0.00001   0.00000   2.04895
   R23        2.05207   0.00000   0.00003  -0.00006  -0.00003   2.05205
   R24        1.81354   0.00000   0.00000   0.00003   0.00003   1.81357
   R25        1.91223  -0.00001  -0.00003   0.00004   0.00000   1.91223
   R26        1.90828  -0.00001   0.00004  -0.00005  -0.00001   1.90827
   R27        4.31034   0.00002   0.00005   0.00013   0.00019   4.31052
    A1        1.95582   0.00010  -0.00087   0.00115   0.00028   1.95610
    A2        1.94474   0.00004   0.00055  -0.00051   0.00004   1.94478
    A3        1.90312  -0.00006   0.00035  -0.00055  -0.00020   1.90293
    A4        1.89980  -0.00007  -0.00010  -0.00018  -0.00028   1.89952
    A5        1.86173  -0.00001   0.00003   0.00009   0.00012   1.86185
    A6        1.89595   0.00000   0.00003   0.00001   0.00003   1.89599
    A7        1.99604   0.00014   0.00016   0.00060   0.00076   1.99681
    A8        1.96418  -0.00012   0.00115  -0.00125  -0.00010   1.96408
    A9        1.91068   0.00002  -0.00030   0.00034   0.00003   1.91071
   A10        1.88439   0.00003   0.00026  -0.00058  -0.00031   1.88407
   A11        1.83202  -0.00008  -0.00096   0.00059  -0.00036   1.83166
   A12        1.86785   0.00002  -0.00053   0.00044  -0.00008   1.86777
   A13        2.07113   0.00011  -0.00018   0.00021   0.00003   2.07116
   A14        2.13009   0.00004  -0.00002  -0.00005  -0.00007   2.13002
   A15        2.08123  -0.00015   0.00018  -0.00016   0.00002   2.08125
   A16        1.92005   0.00001   0.00037  -0.00043  -0.00006   1.91998
   A17        1.90505  -0.00008  -0.00013  -0.00007  -0.00020   1.90485
   A18        1.97368   0.00005  -0.00081   0.00002  -0.00079   1.97289
   A19        1.85689   0.00002   0.00026  -0.00030  -0.00003   1.85686
   A20        1.87816   0.00001   0.00111  -0.00055   0.00056   1.87872
   A21        1.92634   0.00000  -0.00073   0.00129   0.00057   1.92691
   A22        1.98329   0.00003  -0.00004  -0.00010  -0.00015   1.98314
   A23        2.00217  -0.00003   0.00037  -0.00067  -0.00030   2.00187
   A24        1.83429  -0.00001   0.00008   0.00003   0.00011   1.83440
   A25        1.90988   0.00005   0.00002   0.00014   0.00016   1.91005
   A26        1.87856  -0.00002  -0.00001  -0.00010  -0.00012   1.87844
   A27        1.99127  -0.00005   0.00002  -0.00018  -0.00016   1.99110
   A28        1.86866   0.00008  -0.00016   0.00028   0.00011   1.86877
   A29        1.97302  -0.00005   0.00005  -0.00015  -0.00009   1.97293
   A30        2.11671   0.00004  -0.00019   0.00025   0.00006   2.11677
   A31        2.07272   0.00005  -0.00013   0.00020   0.00008   2.07280
   A32        2.09316  -0.00008   0.00033  -0.00046  -0.00014   2.09302
   A33        1.95557   0.00001  -0.00023   0.00029   0.00006   1.95562
   A34        1.86508   0.00000  -0.00016   0.00025   0.00010   1.86518
   A35        1.89850   0.00002   0.00039  -0.00044  -0.00005   1.89844
   A36        1.90045   0.00000   0.00016  -0.00015   0.00001   1.90047
   A37        1.94280  -0.00005  -0.00018   0.00001  -0.00017   1.94263
   A38        1.89912   0.00002   0.00003   0.00004   0.00007   1.89918
   A39        1.98677  -0.00006   0.00028  -0.00028   0.00001   1.98678
   A40        1.92562  -0.00004  -0.00053   0.00056   0.00003   1.92565
   A41        1.92591   0.00001   0.00018  -0.00010   0.00008   1.92599
   A42        1.84647   0.00001  -0.00014   0.00017   0.00002   1.84649
   A43        1.57308   0.00001   0.00021  -0.00011   0.00012   1.57320
   A44        1.66148  -0.00004  -0.00237   0.00145  -0.00090   1.66059
   A45        2.78869  -0.00002   0.00541  -0.00194   0.00349   2.79218
    D1        1.13254  -0.00003  -0.00301  -0.00010  -0.00311   1.12943
    D2       -2.99198   0.00001  -0.00156  -0.00145  -0.00301  -2.99498
    D3       -0.91722  -0.00003  -0.00169  -0.00146  -0.00316  -0.92038
    D4       -1.00102  -0.00004  -0.00266  -0.00033  -0.00298  -1.00400
    D5        1.15765   0.00000  -0.00121  -0.00167  -0.00288   1.15477
    D6       -3.05077  -0.00004  -0.00134  -0.00169  -0.00303  -3.05380
    D7       -3.09364  -0.00003  -0.00327   0.00034  -0.00292  -3.09656
    D8       -0.93497   0.00002  -0.00182  -0.00100  -0.00282  -0.93779
    D9        1.13979  -0.00002  -0.00195  -0.00102  -0.00297   1.13682
   D10       -0.69305  -0.00015   0.00433  -0.00480  -0.00047  -0.69353
   D11        2.49004  -0.00007   0.00491  -0.00481   0.00010   2.49014
   D12       -2.89396  -0.00011   0.00248  -0.00312  -0.00065  -2.89461
   D13        0.28913  -0.00003   0.00306  -0.00313  -0.00007   0.28906
   D14        1.40122  -0.00011   0.00340  -0.00364  -0.00024   1.40097
   D15       -1.69888  -0.00002   0.00398  -0.00365   0.00033  -1.69855
   D16       -0.67972  -0.00005  -0.00511  -0.00035  -0.00546  -0.68518
   D17        1.35159  -0.00007  -0.00466  -0.00099  -0.00565   1.34594
   D18       -2.78015  -0.00010  -0.00624   0.00064  -0.00560  -2.78575
   D19        1.53977   0.00006  -0.00386  -0.00092  -0.00478   1.53499
   D20       -2.71211   0.00004  -0.00341  -0.00156  -0.00497  -2.71708
   D21       -0.56066   0.00001  -0.00499   0.00007  -0.00493  -0.56558
   D22       -2.77935  -0.00001  -0.00507  -0.00031  -0.00538  -2.78473
   D23       -0.74804  -0.00003  -0.00462  -0.00095  -0.00557  -0.75361
   D24        1.40341  -0.00006  -0.00620   0.00068  -0.00553   1.39788
   D25        0.05345  -0.00007   0.00014  -0.00116  -0.00102   0.05243
   D26       -3.12845  -0.00015  -0.00044  -0.00115  -0.00158  -3.13003
   D27        2.09927   0.00010  -0.00065   0.00514   0.00450   2.10377
   D28       -1.38322   0.00007   0.00443   0.00348   0.00792  -1.37530
   D29       -0.02488   0.00005  -0.00135   0.00605   0.00469  -0.02019
   D30        2.77581   0.00002   0.00373   0.00439   0.00811   2.78392
   D31       -2.04427   0.00003  -0.00192   0.00603   0.00411  -2.04016
   D32        0.75642   0.00000   0.00316   0.00437   0.00753   0.76395
   D33       -0.04426  -0.00006   0.00052  -0.00339  -0.00287  -0.04712
   D34        3.06019  -0.00007   0.00073  -0.00350  -0.00277   3.05742
   D35       -2.88896  -0.00010  -0.00394   0.00419   0.00024  -2.88873
   D36        1.55188   0.00003  -0.00172   0.00164  -0.00008   1.55180
   D37        1.77494  -0.00001  -0.00075   0.00291   0.00216   1.77710
   D38       -1.32907   0.00000  -0.00096   0.00301   0.00205  -1.32702
   D39       -2.41614   0.00001  -0.00066   0.00301   0.00234  -2.41380
   D40        0.76303   0.00002  -0.00086   0.00310   0.00224   0.76527
   D41       -0.21943  -0.00002  -0.00070   0.00290   0.00219  -0.21724
   D42        2.95974  -0.00001  -0.00091   0.00299   0.00209   2.96183
   D43        0.93311   0.00001   0.00053   0.00090   0.00144   0.93455
   D44       -1.12618   0.00000   0.00076   0.00051   0.00127  -1.12491
   D45        3.06339   0.00001   0.00073   0.00055   0.00129   3.06468
   D46       -1.11596   0.00002   0.00040   0.00088   0.00129  -1.11467
   D47        3.10794   0.00002   0.00063   0.00049   0.00112   3.10906
   D48        1.01433   0.00002   0.00061   0.00053   0.00114   1.01546
   D49        3.02649  -0.00001   0.00056   0.00077   0.00134   3.02783
   D50        0.96720  -0.00002   0.00079   0.00038   0.00118   0.96838
   D51       -1.12641  -0.00001   0.00076   0.00042   0.00119  -1.12522
   D52        2.61229  -0.00001   0.00014  -0.00046  -0.00032   2.61197
   D53        0.57810   0.00000   0.00053  -0.00095  -0.00042   0.57768
   D54       -1.70655   0.00000   0.00015  -0.00035  -0.00020  -1.70675
   D55        2.54244   0.00001   0.00054  -0.00083  -0.00029   2.54215
   D56        0.50105  -0.00003   0.00009  -0.00048  -0.00039   0.50066
   D57       -1.53315  -0.00002   0.00048  -0.00097  -0.00049  -1.53363
   D58        3.13681   0.00002  -0.00138   0.00225   0.00087   3.13767
   D59       -0.04142   0.00001  -0.00119   0.00216   0.00097  -0.04045
         Item               Value     Threshold  Converged?
 Maximum Force            0.000169     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.020545     0.001800     NO 
 RMS     Displacement     0.005142     0.001200     NO 
 Predicted change in Energy=-3.554065D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 06:16:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.581822   -1.419424   -0.334083
      2          6           0       -2.775075   -0.139457   -0.151640
      3          1           0       -4.436641   -1.461804    0.334189
      4          1           0       -2.968235   -2.301242   -0.174832
      5          1           0       -3.974887   -1.448673   -1.344376
      6          6           0       -2.112831   -0.002510    1.211402
      7          7           0       -1.735560    0.022654   -1.178824
      8          1           0       -3.437088    0.721040   -0.229842
      9          1           0       -1.305783   -0.871432   -1.380800
     10          1           0       -2.165048    0.333027   -2.038427
     11          8           0       -2.778276   -0.385253    2.276131
     12          1           0       -3.633848   -0.769491    2.076991
     13          8           0       -1.013306    0.486204    1.345078
     14          1           0        2.408983    1.160952    1.408493
     15          8           0        1.124920   -0.209452   -0.835391
     16          1           0        4.668989    1.286025    0.420707
     17          6           0        2.493972    1.355948    0.340801
     18          6           0        2.208291    0.024467   -0.328222
     19          6           0        3.876202    1.920549    0.036917
     20          8           0        3.116296   -0.909377   -0.330869
     21          1           0        3.978000    2.882365    0.526975
     22          1           0        3.941983   -0.648612    0.082981
     23          7           0        1.404211    2.269548   -0.033092
     24          1           0        4.021708    2.054378   -1.030832
     25         29           0       -0.268205    1.296170   -0.624681
     26         17           0       -1.461999    3.188787   -1.067352
     27          1           0        1.687125    2.855828   -0.807815
     28          1           0        1.198053    2.900347    0.728036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523956   0.000000
     3  H    1.085863   2.178402   0.000000
     4  H    1.086026   2.170522   1.766345   0.000000
     5  H    1.084457   2.139209   1.740969   1.762968   0.000000
     6  C    2.560099   1.521580   2.880822   2.817362   3.477160
     7  N    2.490354   1.470367   3.433463   2.815668   2.684547
     8  H    2.147884   1.088500   2.466181   3.058928   2.497813
     9  H    2.564424   2.050717   3.618287   2.502492   2.731053
    10  H    2.825442   2.038464   3.743108   3.325277   2.632808
    11  O    2.920345   2.440184   2.771330   3.116780   3.958638
    12  H    2.497678   2.470067   2.039885   2.803570   3.504761
    13  O    3.612240   2.394879   4.066430   3.728502   4.443858
    14  H    6.751642   5.567723   7.409153   6.588489   7.425781
    15  O    4.885568   3.960099   5.819559   4.643905   5.272833
    16  H    8.715794   7.600900   9.511601   8.458744   9.236379
    17  C    6.713675   5.499236   7.481522   6.593681   7.249266
    18  C    5.967433   4.989187   6.841265   5.677048   6.436955
    19  C    8.180171   6.965534   8.979535   8.044544   8.654434
    20  O    6.717511   5.944170   7.602259   6.243650   7.183517
    21  H    8.740580   7.429398   9.471809   8.695545   9.247068
    22  H    7.574677   6.740412   8.421741   7.109765   8.084198
    23  N    6.209641   4.825328   6.940708   6.326966   6.669282
    24  H    8.388471   7.195982   9.261236   8.280307   8.735858
    25  Cu   4.294061   2.927318   5.089373   4.520388   4.668149
    26  Cl   5.125129   3.693224   5.695684   5.762444   5.281797
    27  H    6.801765   5.414197   7.579356   6.976276   7.132672
    28  H    6.529604   5.079369   7.136754   6.725300   7.068817
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.419948   0.000000
     8  H    2.086711   2.069664   0.000000
     9  H    2.850590   1.012370   2.898816   0.000000
    10  H    3.267521   1.009805   2.244910   1.619114   0.000000
    11  O    1.312615   3.631854   2.817413   3.972122   4.416716
    12  H    1.910758   3.851146   2.753521   4.169724   4.506615
    13  O    1.210647   2.665823   2.900041   3.059269   3.577440
    14  H    4.673253   5.016689   6.087217   5.070525   5.786923
    15  O    3.836042   2.890358   4.695149   2.577597   3.544781
    16  H    6.948281   6.721076   8.151743   6.602874   7.325272
    17  C    4.881187   4.687843   5.992180   4.728981   5.330437
    18  C    4.587293   4.034536   5.689042   3.776144   4.705964
    19  C    6.398913   6.047471   7.415807   6.054589   6.582096
    20  O    5.526733   5.012806   6.753911   4.545171   5.687875
    21  H    6.774155   6.613053   7.760647   6.756401   7.128636
    22  H    6.192863   5.854677   7.511624   5.452645   6.539098
    23  N    4.368134   4.027331   5.086724   4.361896   4.528917
    24  H    6.847698   6.107040   7.619253   6.088103   6.500327
    25  Cu   2.908679   2.020408   3.244764   2.519282   2.554277
    26  Cl   3.975007   3.179884   3.269889   4.075295   3.097197
    27  H    5.165946   4.458621   5.581123   4.814382   4.766358
    28  H    4.429692   4.530267   5.210705   4.994267   5.055185
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958800   0.000000
    13  O    2.177480   2.996616   0.000000
    14  H    5.481898   6.378817   3.488749   0.000000
    15  O    4.994739   5.607271   3.132155   2.926062   0.000000
    16  H    7.854778   8.712378   5.812285   2.469614   4.046561
    17  C    5.879957   6.714315   3.750470   1.088675   2.389185
    18  C    5.640601   6.367574   3.659484   2.085199   1.218864
    19  C    7.390054   8.234019   5.260791   2.147310   3.587112
    20  O    6.466618   7.168110   4.670125   2.794984   2.170257
    21  H    7.706112   8.583638   5.596787   2.490412   4.422153
    22  H    7.073977   7.834787   5.237899   2.716908   2.995348
    23  N    5.465682   6.250620   3.305156   2.077672   2.620520
    24  H    7.945288   8.731572   5.784072   3.057679   3.681644
    25  Cu   4.188360   4.784719   2.256363   3.364435   2.062061
    26  Cl   5.068060   5.501980   3.650356   5.022592   4.277147
    27  H    6.321008   7.055338   4.188364   2.881962   3.116532
    28  H    5.385440   6.215679   3.331507   2.225954   3.481451
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177607   0.000000
    18  C    2.864867   1.517250   0.000000
    19  C    1.085554   1.523706   2.551545   0.000000
    20  O    2.792045   2.443384   1.302515   2.953169   0.000000
    21  H    1.742716   2.137043   3.468547   1.084256   3.981927
    22  H    2.094140   2.486255   1.904681   2.570416   0.959702
    23  N    3.439772   1.470388   2.402923   2.497488   3.622910
    24  H    1.765306   2.168677   2.811172   1.085896   3.177038
    25  Cu   5.046666   2.926663   2.799670   4.243074   4.050385
    26  Cl   6.589677   4.581692   4.902067   5.596806   6.188550
    27  H    3.586790   2.054254   2.918600   2.525941   4.055463
    28  H    3.840298   2.052932   3.225981   2.934303   4.394877
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.558965   0.000000
    23  N    2.704369   3.869033   0.000000
    24  H    1.764720   2.924567   2.809462   0.000000
    25  Cu   4.676814   4.691338   2.023467   4.375294   0.000000
    26  Cl   5.677091   6.726954   3.182743   5.599934   2.281030
    27  H    2.651504   4.261337   1.011909   2.478373   2.507865
    28  H    2.787267   4.532147   1.009814   3.432537   2.559910
                   26         27         28
    26  Cl   0.000000
    27  H    3.177295   0.000000
    28  H    3.222188   1.612455   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.38D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.731882    1.266901   -0.924296
      2          6           0        2.694810    0.324699   -0.324980
      3          1           0        4.625192    1.334080   -0.310633
      4          1           0        3.327107    2.264847   -1.064703
      5          1           0        4.044846    0.881158   -1.888300
      6          6           0        2.123759    0.784356    1.008369
      7          7           0        1.569442    0.071917   -1.236917
      8          1           0        3.157363   -0.638072   -0.115341
      9          1           0        1.319155    0.924107   -1.722737
     10          1           0        1.859350   -0.585788   -1.946201
     11          8           0        2.932511    1.334512    1.883701
     12          1           0        3.831314    1.436026    1.565665
     13          8           0        0.960463    0.619088    1.300081
     14          1           0       -2.512563    0.769917    1.594549
     15          8           0       -1.147347    1.024649   -0.980938
     16          1           0       -4.818007    0.831962    0.711334
     17          6           0       -2.716553    0.264176    0.652304
     18          6           0       -2.214068    1.211038   -0.421479
     19          6           0       -4.204442   -0.050217    0.557310
     20          8           0       -2.907614    2.269230   -0.730947
     21          1           0       -4.464891   -0.754971    1.339039
     22          1           0       -3.735544    2.344176   -0.251424
     23          7           0       -1.870040   -0.936925    0.599273
     24          1           0       -4.454868   -0.486381   -0.405092
     25         29           0       -0.082623   -0.599214   -0.287017
     26         17           0        0.658367   -2.746621   -0.080439
     27          1           0       -2.325586   -1.664766    0.063844
     28          1           0       -1.741284   -1.317016    1.525922
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7252534      0.3501174      0.2887737
 Leave Link  202 at Sun Aug  1 06:16:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.9515534222 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2172
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    292.789 Ang**2
 GePol: Cavity volume                                =    304.189 Ang**3
 Leave Link  301 at Sun Aug  1 06:16:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 06:16:33 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 06:16:33 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000684   -0.000110   -0.000404 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05379786857    
 Leave Link  401 at Sun Aug  1 06:16:36 2021, MaxMem=  4294967296 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14152752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    294.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.85D-15 for   1748    668.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    478.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.80D-11 for   1537   1505.
 E= -2747.58981192062    
 DIIS: error= 2.00D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58981192062     IErMin= 1 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 2.25D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=2.83D-02              OVMax= 1.64D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.16D-04    CP:  1.00D+00
 E= -2747.58987252708     Delta-E=       -0.000060606452 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987252708     IErMin= 2 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 2.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-01 0.109D+01
 Coeff:     -0.904D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.06D-05 MaxDP=2.25D-03 DE=-6.06D-05 OVMax= 4.86D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.82D-05    CP:  1.00D+00  1.06D+00
 E= -2747.58987492763     Delta-E=       -0.000002400549 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987492763     IErMin= 3 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 4.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-01 0.276D+00 0.758D+00
 Coeff:     -0.336D-01 0.276D+00 0.758D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.93D-05 MaxDP=4.53D-03 DE=-2.40D-06 OVMax= 1.14D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.00D+00  1.10D+00  7.18D-01
 E= -2747.58987511108     Delta-E=       -0.000000183453 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987511108     IErMin= 4 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 8.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.881D-03-0.792D-01 0.397D+00 0.681D+00
 Coeff:      0.881D-03-0.792D-01 0.397D+00 0.681D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.12D-06 MaxDP=1.00D-03 DE=-1.83D-07 OVMax= 9.45D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.83D-06    CP:  1.00D+00  1.09D+00  8.82D-01  7.07D-01
 E= -2747.58987521339     Delta-E=       -0.000000102312 Rises=F Damp=F
 DIIS: error= 8.60D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987521339     IErMin= 5 ErrMin= 8.60D-06
 ErrMax= 8.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 3.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-02-0.519D-01 0.142D+00 0.314D+00 0.594D+00
 Coeff:      0.215D-02-0.519D-01 0.142D+00 0.314D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.89D-04 DE=-1.02D-07 OVMax= 6.08D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.00D+00  1.09D+00  8.64D-01  8.11D-01  9.40D-01
 E= -2747.58987523848     Delta-E=       -0.000000025094 Rises=F Damp=F
 DIIS: error= 8.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987523848     IErMin= 6 ErrMin= 8.56D-06
 ErrMax= 8.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 4.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-03 0.117D-01-0.103D+00-0.158D+00 0.199D+00 0.105D+01
 Coeff:      0.430D-03 0.117D-01-0.103D+00-0.158D+00 0.199D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.83D-04 DE=-2.51D-08 OVMax= 1.23D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.00D+00  1.09D+00  8.73D-01  7.44D-01  1.47D+00
                    CP:  1.73D+00
 E= -2747.58987527529     Delta-E=       -0.000000036807 Rises=F Damp=F
 DIIS: error= 7.02D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987527529     IErMin= 7 ErrMin= 7.02D-06
 ErrMax= 7.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02 0.305D-01-0.100D+00-0.205D+00-0.246D+00 0.281D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.100D-02 0.305D-01-0.100D+00-0.205D+00-0.246D+00 0.281D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=7.21D-04 DE=-3.68D-08 OVMax= 1.61D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.10D+00  8.31D-01  7.79D-01  1.99D+00
                    CP:  2.76D+00  1.86D+00
 E= -2747.58987531500     Delta-E=       -0.000000039711 Rises=F Damp=F
 DIIS: error= 5.90D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987531500     IErMin= 8 ErrMin= 5.90D-06
 ErrMax= 5.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-02 0.105D-01 0.385D-01 0.181D-01-0.415D+00-0.942D+00
 Coeff-Com:  0.885D+00 0.141D+01
 Coeff:     -0.125D-02 0.105D-01 0.385D-01 0.181D-01-0.415D+00-0.942D+00
 Coeff:      0.885D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.32D-06 MaxDP=8.88D-04 DE=-3.97D-08 OVMax= 2.74D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  1.00D+00  1.10D+00  7.91D-01  7.19D-01  2.96D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00
 E= -2747.58987536228     Delta-E=       -0.000000047279 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987536228     IErMin= 9 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 9.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-03-0.243D-01 0.998D-01 0.187D+00 0.673D-01-0.535D+00
 Coeff-Com: -0.858D+00 0.505D+00 0.156D+01
 Coeff:      0.485D-03-0.243D-01 0.998D-01 0.187D+00 0.673D-01-0.535D+00
 Coeff:     -0.858D+00 0.505D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.35D-06 MaxDP=1.15D-03 DE=-4.73D-08 OVMax= 3.07D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  1.00D+00  1.11D+00  7.38D-01  6.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.58987538474     Delta-E=       -0.000000022455 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987538474     IErMin=10 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 3.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-03-0.905D-02 0.259D-01 0.562D-01 0.654D-01-0.427D-01
 Coeff-Com: -0.390D+00 0.124D-02 0.484D+00 0.808D+00
 Coeff:      0.309D-03-0.905D-02 0.259D-01 0.562D-01 0.654D-01-0.427D-01
 Coeff:     -0.390D+00 0.124D-02 0.484D+00 0.808D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.93D-04 DE=-2.25D-08 OVMax= 4.41D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.00D+00  1.11D+00  7.27D-01  6.97D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.16D+00
 E= -2747.58987538548     Delta-E=       -0.000000000746 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987538548     IErMin=11 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.184D-02-0.118D-01-0.189D-01 0.589D-02 0.103D+00
 Coeff-Com:  0.364D-01-0.998D-01-0.163D+00 0.299D+00 0.848D+00
 Coeff:      0.114D-04 0.184D-02-0.118D-01-0.189D-01 0.589D-02 0.103D+00
 Coeff:      0.364D-01-0.998D-01-0.163D+00 0.299D+00 0.848D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.35D-07 MaxDP=1.10D-04 DE=-7.46D-10 OVMax= 1.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.84D-08    CP:  1.00D+00  1.11D+00  7.22D-01  7.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.21D+00
                    CP:  1.51D+00
 E= -2747.58987538563     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987538563     IErMin=12 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-04 0.194D-02-0.609D-02-0.124D-01-0.132D-01 0.211D-01
 Coeff-Com:  0.760D-01-0.813D-02-0.113D+00-0.122D+00 0.858D-01 0.109D+01
 Coeff:     -0.569D-04 0.194D-02-0.609D-02-0.124D-01-0.132D-01 0.211D-01
 Coeff:      0.760D-01-0.813D-02-0.113D+00-0.122D+00 0.858D-01 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=3.07D-05 DE=-1.44D-10 OVMax= 5.12D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.13D-08    CP:  1.00D+00  1.11D+00  7.21D-01  7.07D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.22D+00
                    CP:  1.76D+00  1.63D+00
 E= -2747.58987538570     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987538570     IErMin=13 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 4.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.684D-05-0.114D-02 0.736D-02 0.118D-01-0.472D-02-0.625D-01
 Coeff-Com: -0.232D-01 0.626D-01 0.101D+00-0.185D+00-0.534D+00-0.510D-02
 Coeff-Com:  0.163D+01
 Coeff:     -0.684D-05-0.114D-02 0.736D-02 0.118D-01-0.472D-02-0.625D-01
 Coeff:     -0.232D-01 0.626D-01 0.101D+00-0.185D+00-0.534D+00-0.510D-02
 Coeff:      0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=4.91D-05 DE=-7.19D-11 OVMax= 1.02D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.38D-08    CP:  1.00D+00  1.11D+00  7.19D-01  7.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.23D+00
                    CP:  1.99D+00  2.25D+00  2.28D+00
 E= -2747.58987538584     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987538584     IErMin=14 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-04-0.227D-02 0.882D-02 0.162D-01 0.105D-01-0.494D-01
 Coeff-Com: -0.760D-01 0.333D-01 0.151D+00 0.167D-01-0.339D+00-0.964D+00
 Coeff-Com:  0.811D+00 0.138D+01
 Coeff:      0.476D-04-0.227D-02 0.882D-02 0.162D-01 0.105D-01-0.494D-01
 Coeff:     -0.760D-01 0.333D-01 0.151D+00 0.167D-01-0.339D+00-0.964D+00
 Coeff:      0.811D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.96D-07 MaxDP=6.44D-05 DE=-1.37D-10 OVMax= 1.29D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00  1.11D+00  7.16D-01  7.19D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.25D+00
                    CP:  2.19D+00  2.87D+00  3.00D+00  2.47D+00
 E= -2747.58987538589     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 7.23D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987538589     IErMin=15 ErrMin= 7.23D-08
 ErrMax= 7.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04-0.488D-03 0.558D-03 0.143D-02 0.886D-02 0.552D-02
 Coeff-Com: -0.210D-01-0.190D-01 0.224D-01 0.989D-01 0.105D+00-0.461D+00
 Coeff-Com: -0.409D+00 0.667D+00 0.100D+01
 Coeff:      0.253D-04-0.488D-03 0.558D-03 0.143D-02 0.886D-02 0.552D-02
 Coeff:     -0.210D-01-0.190D-01 0.224D-01 0.989D-01 0.105D+00-0.461D+00
 Coeff:     -0.409D+00 0.667D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=2.53D-05 DE=-5.73D-11 OVMax= 7.55D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.37D-08    CP:  1.00D+00  1.11D+00  7.15D-01  7.21D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.26D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
 E= -2747.58987538595     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987538595     IErMin=16 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-05 0.585D-03-0.284D-02-0.520D-02 0.145D-02 0.187D-01
 Coeff-Com:  0.186D-01-0.225D-01-0.415D-01 0.383D-01 0.166D+00 0.129D+00
 Coeff-Com: -0.461D+00-0.182D+00 0.427D+00 0.915D+00
 Coeff:     -0.568D-05 0.585D-03-0.284D-02-0.520D-02 0.145D-02 0.187D-01
 Coeff:      0.186D-01-0.225D-01-0.415D-01 0.383D-01 0.166D+00 0.129D+00
 Coeff:     -0.461D+00-0.182D+00 0.427D+00 0.915D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.18D-08 MaxDP=7.66D-06 DE=-5.82D-11 OVMax= 2.98D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.11D+00  7.16D-01  7.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.27D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.90D+00
 E= -2747.58987538581     Delta-E=        0.000000000140 Rises=F Damp=F
 DIIS: error= 5.34D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58987538595     IErMin=17 ErrMin= 5.34D-09
 ErrMax= 5.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.140D-03-0.485D-03-0.985D-03-0.317D-03 0.150D-02
 Coeff-Com:  0.575D-02-0.202D-02-0.818D-02-0.458D-02 0.145D-01 0.640D-01
 Coeff-Com: -0.271D-01-0.922D-01-0.391D-01 0.133D+00 0.956D+00
 Coeff:     -0.342D-05 0.140D-03-0.485D-03-0.985D-03-0.317D-03 0.150D-02
 Coeff:      0.575D-02-0.202D-02-0.818D-02-0.458D-02 0.145D-01 0.640D-01
 Coeff:     -0.271D-01-0.922D-01-0.391D-01 0.133D+00 0.956D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=5.08D-06 DE= 1.40D-10 OVMax= 3.89D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.47D-09    CP:  1.00D+00  1.11D+00  7.16D-01  7.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.27D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.17D+00  1.51D+00
 E= -2747.58987538585     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.66D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58987538595     IErMin=18 ErrMin= 2.66D-09
 ErrMax= 2.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 1.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06-0.808D-04 0.451D-03 0.764D-03-0.222D-03-0.379D-02
 Coeff-Com: -0.177D-02 0.377D-02 0.638D-02-0.945D-02-0.297D-01-0.831D-02
 Coeff-Com:  0.876D-01 0.111D-01-0.101D+00-0.150D+00 0.289D+00 0.906D+00
 Coeff:      0.186D-06-0.808D-04 0.451D-03 0.764D-03-0.222D-03-0.379D-02
 Coeff:     -0.177D-02 0.377D-02 0.638D-02-0.945D-02-0.297D-01-0.831D-02
 Coeff:      0.876D-01 0.111D-01-0.101D+00-0.150D+00 0.289D+00 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.85D-06 DE=-3.82D-11 OVMax= 1.20D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.96D-09    CP:  1.00D+00  1.11D+00  7.16D-01  7.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.27D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  2.29D+00  1.75D+00  1.63D+00
 E= -2747.58987538593     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 9.98D-10 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58987538595     IErMin=19 ErrMin= 9.98D-10
 ErrMax= 9.98D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-15 BMatP= 3.18D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-06-0.487D-04 0.215D-03 0.385D-03 0.569D-04-0.136D-02
 Coeff-Com: -0.146D-02 0.124D-02 0.329D-02-0.162D-02-0.104D-01-0.145D-01
 Coeff-Com:  0.276D-01 0.208D-01-0.183D-01-0.636D-01-0.114D+00 0.225D+00
 Coeff-Com:  0.947D+00
 Coeff:      0.724D-06-0.487D-04 0.215D-03 0.385D-03 0.569D-04-0.136D-02
 Coeff:     -0.146D-02 0.124D-02 0.329D-02-0.162D-02-0.104D-01-0.145D-01
 Coeff:      0.276D-01 0.208D-01-0.183D-01-0.636D-01-0.114D+00 0.225D+00
 Coeff:      0.947D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.68D-09 MaxDP=1.37D-06 DE=-8.00D-11 OVMax= 3.57D-08

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.81D-10    CP:  1.00D+00  1.11D+00  7.16D-01  7.21D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.27D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  2.35D+00  1.84D+00  1.90D+00  1.61D+00
 E= -2747.58987538594     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 6.53D-10 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58987538595     IErMin=20 ErrMin= 6.53D-10
 ErrMax= 6.53D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-15 BMatP= 5.46D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.37D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.42D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.75D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.75D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.76D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.134D-03-0.870D-04-0.124D-03-0.890D-04 0.819D-03 0.160D-02
 Coeff-Com: -0.166D-02-0.642D-02 0.251D-02 0.114D-01 0.105D-01-0.693D-01
 Coeff-Com: -0.126D+00 0.141D+00 0.104D+01
 Coeff:      0.134D-03-0.870D-04-0.124D-03-0.890D-04 0.819D-03 0.160D-02
 Coeff:     -0.166D-02-0.642D-02 0.251D-02 0.114D-01 0.105D-01-0.693D-01
 Coeff:     -0.126D+00 0.141D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.49D-09 MaxDP=2.58D-07 DE=-1.18D-11 OVMax= 2.24D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987539     A.U. after   20 cycles
            NFock= 20  Conv=0.15D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180700825D+03 PE=-9.643156350620D+03 EE= 2.588434220987D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 06:19:33 2021, MaxMem=  4294967296 cpu:      2793.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13853887D+03


 **** Warning!!: The largest beta MO coefficient is  0.13748854D+03

 Leave Link  801 at Sun Aug  1 06:19:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 06:19:34 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 06:19:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 06:23:58 2021, MaxMem=  4294967296 cpu:      4191.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-03 6.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.90D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.60D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.71D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-11 5.07D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 2.87D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-15 2.69D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-15 3.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 06:41:33 2021, MaxMem=  4294967296 cpu:     16864.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Sun Aug  1 06:41:42 2021, MaxMem=  4294967296 cpu:       139.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 06:41:42 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 06:45:17 2021, MaxMem=  4294967296 cpu:      3427.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.41466847D+00 2.69053644D+00-4.47917285D-01
 Polarizability= 1.77259877D+02-3.19236833D+00 1.53774522D+02
                -8.15857861D+00-1.63052941D+00 1.36173213D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018833   -0.000029250   -0.000070515
      2        6           0.000060283   -0.000004846   -0.000054397
      3        1          -0.000020605   -0.000056120    0.000020787
      4        1          -0.000016724   -0.000013077   -0.000005370
      5        1          -0.000011108    0.000017243   -0.000006102
      6        6          -0.000004158   -0.000015785   -0.000043512
      7        7          -0.000004806    0.000010473    0.000009309
      8        1          -0.000008112    0.000034896    0.000025010
      9        1           0.000006573   -0.000018554    0.000017114
     10        1          -0.000008234   -0.000013983    0.000019199
     11        8           0.000030459    0.000031418    0.000048289
     12        1          -0.000035493    0.000101920    0.000010529
     13        8           0.000014488    0.000021011    0.000034802
     14        1          -0.000021370   -0.000011181    0.000016328
     15        8           0.000002148   -0.000004544   -0.000028349
     16        1          -0.000009715   -0.000002513   -0.000010116
     17        6           0.000028360    0.000005886   -0.000048442
     18        6           0.000019264   -0.000023179   -0.000027180
     19        6           0.000000297   -0.000019365   -0.000007648
     20        8          -0.000006740    0.000004220    0.000008751
     21        1           0.000008134   -0.000005322    0.000002180
     22        1          -0.000002072   -0.000004552    0.000044790
     23        7           0.000014201    0.000021339    0.000007040
     24        1          -0.000014212   -0.000009764    0.000003263
     25       29          -0.000001529   -0.000004883    0.000026412
     26       17          -0.000011451    0.000000785    0.000000399
     27        1           0.000014092   -0.000010926    0.000013719
     28        1          -0.000003140   -0.000001346   -0.000006290
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000101920 RMS     0.000025132
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 06:45:17 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000124086 RMS     0.000034631
 Search for a local minimum.
 Step number  28 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34631D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.05D-06 DEPred=-3.55D-06 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 2.57D-02 DXNew= 1.0263D+00 7.7167D-02
 Trust test= 1.14D+00 RLast= 2.57D-02 DXMaxT set to 6.10D-01
 ITU=  1  1  1 -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1  0
 ITU= -1  1  0  0  0  0  1  0
     Eigenvalues ---    0.00174   0.00220   0.00245   0.00300   0.00327
     Eigenvalues ---    0.00475   0.00817   0.01301   0.01318   0.01394
     Eigenvalues ---    0.01952   0.02878   0.03336   0.03894   0.04102
     Eigenvalues ---    0.04410   0.04445   0.04550   0.04756   0.04791
     Eigenvalues ---    0.04836   0.04891   0.05173   0.05534   0.05619
     Eigenvalues ---    0.05794   0.06066   0.06357   0.06821   0.07102
     Eigenvalues ---    0.09270   0.10189   0.12700   0.13230   0.13317
     Eigenvalues ---    0.13929   0.14572   0.15549   0.15792   0.16374
     Eigenvalues ---    0.16740   0.17187   0.17431   0.18727   0.20199
     Eigenvalues ---    0.20384   0.20778   0.23776   0.24806   0.26474
     Eigenvalues ---    0.27816   0.29152   0.30299   0.33001   0.33656
     Eigenvalues ---    0.34598   0.35783   0.36009   0.36033   0.36247
     Eigenvalues ---    0.36284   0.36400   0.36534   0.36938   0.36941
     Eigenvalues ---    0.46812   0.47108   0.47519   0.47918   0.48055
     Eigenvalues ---    0.50127   0.53195   0.55956   0.56319   0.79749
     Eigenvalues ---    0.87444   0.91287   2.90470
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-7.10606250D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -2.96D-05 SmlDif=  1.00D-05
 RMS Error=  0.2363832180D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.56287   -0.68310   -0.01303    0.04132    0.09193
 Iteration  1 RMS(Cart)=  0.00511519 RMS(Int)=  0.00001557
 Iteration  2 RMS(Cart)=  0.00002484 RMS(Int)=  0.00000448
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000448
 ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87986   0.00012   0.00001   0.00024   0.00025   2.88011
    R2        2.05198   0.00003  -0.00003   0.00006   0.00003   2.05201
    R3        2.05229   0.00001  -0.00005   0.00004  -0.00001   2.05228
    R4        2.04933   0.00001  -0.00002   0.00003   0.00001   2.04934
    R5        2.87537   0.00006  -0.00008  -0.00005  -0.00013   2.87524
    R6        2.77859  -0.00005  -0.00025   0.00011  -0.00013   2.77846
    R7        2.05697   0.00003   0.00003   0.00003   0.00005   2.05702
    R8        2.48048   0.00001   0.00016  -0.00006   0.00010   2.48058
    R9        2.28779   0.00002  -0.00003  -0.00002  -0.00005   2.28774
   R10        1.91310   0.00002   0.00001   0.00000   0.00000   1.91311
   R11        1.90826  -0.00002   0.00003  -0.00006  -0.00002   1.90823
   R12        3.81802   0.00000  -0.00021  -0.00009  -0.00030   3.81771
   R13        1.81187  -0.00001   0.00010  -0.00012  -0.00002   1.81185
   R14        2.05730   0.00002  -0.00003   0.00007   0.00004   2.05734
   R15        2.30332   0.00001   0.00002   0.00004   0.00006   2.30337
   R16        3.89673   0.00001  -0.00030   0.00001  -0.00029   3.89644
   R17        2.05140  -0.00001  -0.00004  -0.00011  -0.00015   2.05125
   R18        2.86719   0.00000   0.00000  -0.00005  -0.00006   2.86713
   R19        2.87939  -0.00002  -0.00004   0.00004   0.00000   2.87939
   R20        2.77863  -0.00001  -0.00005  -0.00005  -0.00009   2.77854
   R21        2.46140  -0.00001  -0.00002   0.00006   0.00004   2.46143
   R22        2.04895   0.00000   0.00000  -0.00001   0.00000   2.04894
   R23        2.05205  -0.00001   0.00000  -0.00004  -0.00004   2.05201
   R24        1.81357   0.00002   0.00002   0.00009   0.00011   1.81368
   R25        1.91223  -0.00002  -0.00002  -0.00001  -0.00003   1.91220
   R26        1.90827   0.00000   0.00000  -0.00001  -0.00001   1.90826
   R27        4.31052   0.00001   0.00008   0.00004   0.00013   4.31065
    A1        1.95610   0.00008   0.00002   0.00059   0.00061   1.95671
    A2        1.94478   0.00002   0.00010  -0.00038  -0.00028   1.94449
    A3        1.90293  -0.00003   0.00006  -0.00020  -0.00014   1.90279
    A4        1.89952  -0.00005  -0.00051  -0.00011  -0.00062   1.89890
    A5        1.86185  -0.00002   0.00024   0.00006   0.00030   1.86215
    A6        1.89599   0.00000   0.00009   0.00005   0.00014   1.89613
    A7        1.99681   0.00011   0.00012  -0.00017  -0.00005   1.99676
    A8        1.96408  -0.00005   0.00025  -0.00056  -0.00032   1.96377
    A9        1.91071   0.00001  -0.00009   0.00035   0.00026   1.91097
   A10        1.88407  -0.00003   0.00014  -0.00012   0.00003   1.88410
   A11        1.83166  -0.00005  -0.00039   0.00043   0.00005   1.83170
   A12        1.86777   0.00001  -0.00009   0.00015   0.00006   1.86783
   A13        2.07116   0.00008  -0.00024  -0.00021  -0.00045   2.07071
   A14        2.13002   0.00000   0.00011   0.00032   0.00042   2.13045
   A15        2.08125  -0.00008   0.00011  -0.00010   0.00002   2.08127
   A16        1.91998   0.00004   0.00007  -0.00008  -0.00001   1.91997
   A17        1.90485  -0.00003  -0.00008  -0.00008  -0.00016   1.90469
   A18        1.97289  -0.00005  -0.00032  -0.00022  -0.00054   1.97235
   A19        1.85686   0.00000   0.00006  -0.00005   0.00001   1.85687
   A20        1.87872   0.00001   0.00013   0.00008   0.00021   1.87893
   A21        1.92691   0.00003   0.00015   0.00037   0.00052   1.92743
   A22        1.98314   0.00000  -0.00008  -0.00032  -0.00040   1.98274
   A23        2.00187   0.00000  -0.00012  -0.00037  -0.00049   2.00138
   A24        1.83440  -0.00002   0.00019  -0.00002   0.00017   1.83457
   A25        1.91005   0.00003   0.00012   0.00009   0.00021   1.91026
   A26        1.87844  -0.00001  -0.00010   0.00013   0.00002   1.87846
   A27        1.99110  -0.00003  -0.00024  -0.00023  -0.00047   1.99063
   A28        1.86877   0.00006   0.00009   0.00018   0.00027   1.86904
   A29        1.97293  -0.00003  -0.00003  -0.00013  -0.00015   1.97277
   A30        2.11677   0.00003   0.00002   0.00012   0.00014   2.11691
   A31        2.07280   0.00002   0.00004   0.00003   0.00007   2.07287
   A32        2.09302  -0.00005  -0.00005  -0.00015  -0.00021   2.09281
   A33        1.95562   0.00000  -0.00009   0.00010   0.00001   1.95563
   A34        1.86518   0.00000   0.00001   0.00029   0.00030   1.86548
   A35        1.89844   0.00001   0.00011  -0.00037  -0.00026   1.89818
   A36        1.90047   0.00001   0.00007   0.00003   0.00010   1.90056
   A37        1.94263  -0.00002  -0.00016  -0.00009  -0.00025   1.94238
   A38        1.89918   0.00001   0.00008   0.00006   0.00013   1.89931
   A39        1.98678  -0.00002   0.00006   0.00019   0.00025   1.98703
   A40        1.92565  -0.00002  -0.00016   0.00023   0.00007   1.92572
   A41        1.92599   0.00001   0.00006   0.00011   0.00018   1.92617
   A42        1.84649   0.00000  -0.00008   0.00011   0.00003   1.84653
   A43        1.57320   0.00002  -0.00011   0.00069   0.00055   1.57375
   A44        1.66059  -0.00001  -0.00119   0.00064  -0.00058   1.66001
   A45        2.79218  -0.00001   0.00323   0.00126   0.00450   2.79668
    D1        1.12943  -0.00001  -0.00442   0.00018  -0.00424   1.12518
    D2       -2.99498  -0.00001  -0.00393  -0.00057  -0.00451  -2.99949
    D3       -0.92038  -0.00002  -0.00395  -0.00051  -0.00446  -0.92483
    D4       -1.00400  -0.00001  -0.00385   0.00018  -0.00367  -1.00767
    D5        1.15477  -0.00001  -0.00336  -0.00057  -0.00393   1.15084
    D6       -3.05380  -0.00003  -0.00338  -0.00051  -0.00389  -3.05769
    D7       -3.09656   0.00000  -0.00407   0.00048  -0.00359  -3.10015
    D8       -0.93779   0.00000  -0.00357  -0.00027  -0.00385  -0.94163
    D9        1.13682  -0.00001  -0.00359  -0.00021  -0.00380   1.13302
   D10       -0.69353  -0.00010  -0.00182  -0.00452  -0.00633  -0.69986
   D11        2.49014  -0.00005  -0.00140  -0.00481  -0.00621   2.48393
   D12       -2.89461  -0.00009  -0.00234  -0.00356  -0.00590  -2.90051
   D13        0.28906  -0.00003  -0.00193  -0.00385  -0.00578   0.28327
   D14        1.40097  -0.00006  -0.00212  -0.00388  -0.00600   1.39497
   D15       -1.69855   0.00000  -0.00171  -0.00418  -0.00588  -1.70443
   D16       -0.68518  -0.00003  -0.00322   0.00200  -0.00122  -0.68640
   D17        1.34594  -0.00002  -0.00314   0.00184  -0.00130   1.34463
   D18       -2.78575  -0.00004  -0.00322   0.00211  -0.00112  -2.78687
   D19        1.53499   0.00005  -0.00278   0.00129  -0.00149   1.53350
   D20       -2.71708   0.00006  -0.00270   0.00113  -0.00157  -2.71865
   D21       -0.56558   0.00005  -0.00278   0.00140  -0.00139  -0.56697
   D22       -2.78473  -0.00002  -0.00320   0.00180  -0.00139  -2.78612
   D23       -0.75361  -0.00001  -0.00312   0.00165  -0.00148  -0.75509
   D24        1.39788  -0.00003  -0.00320   0.00191  -0.00129   1.39659
   D25        0.05243  -0.00005  -0.00200  -0.00081  -0.00281   0.04963
   D26       -3.13003  -0.00010  -0.00240  -0.00051  -0.00291  -3.13295
   D27        2.10377   0.00006   0.00123   0.00291   0.00415   2.10792
   D28       -1.37530   0.00005   0.00425   0.00458   0.00882  -1.36647
   D29       -0.02019   0.00003   0.00125   0.00310   0.00436  -0.01583
   D30        2.78392   0.00003   0.00427   0.00477   0.00903   2.79296
   D31       -2.04016   0.00001   0.00102   0.00292   0.00395  -2.03621
   D32        0.76395   0.00000   0.00404   0.00460   0.00863   0.77258
   D33       -0.04712   0.00001  -0.00230  -0.00416  -0.00646  -0.05358
   D34        3.05742  -0.00001  -0.00211  -0.00426  -0.00637   3.05105
   D35       -2.88873   0.00004  -0.00100   0.00541   0.00442  -2.88430
   D36        1.55180   0.00001   0.00057   0.00054   0.00110   1.55291
   D37        1.77710  -0.00001   0.00181   0.00343   0.00524   1.78234
   D38       -1.32702   0.00002   0.00162   0.00352   0.00514  -1.32188
   D39       -2.41380   0.00000   0.00194   0.00340   0.00534  -2.40846
   D40        0.76527   0.00003   0.00175   0.00349   0.00524   0.77051
   D41       -0.21724  -0.00001   0.00180   0.00322   0.00502  -0.21222
   D42        2.96183   0.00002   0.00161   0.00331   0.00492   2.96675
   D43        0.93455   0.00001   0.00090   0.00190   0.00281   0.93735
   D44       -1.12491   0.00000   0.00090   0.00147   0.00236  -1.12254
   D45        3.06468   0.00000   0.00085   0.00144   0.00229   3.06697
   D46       -1.11467   0.00003   0.00074   0.00201   0.00275  -1.11192
   D47        3.10906   0.00002   0.00073   0.00158   0.00231   3.11137
   D48        1.01546   0.00002   0.00069   0.00155   0.00224   1.01770
   D49        3.02783  -0.00001   0.00083   0.00205   0.00288   3.03071
   D50        0.96838  -0.00001   0.00083   0.00161   0.00244   0.97081
   D51       -1.12522  -0.00001   0.00079   0.00158   0.00237  -1.12285
   D52        2.61197   0.00000  -0.00070  -0.00085  -0.00155   2.61041
   D53        0.57768   0.00000  -0.00055  -0.00119  -0.00174   0.57594
   D54       -1.70675  -0.00001  -0.00050  -0.00073  -0.00123  -1.70797
   D55        2.54215   0.00000  -0.00034  -0.00107  -0.00141   2.54074
   D56        0.50066  -0.00002  -0.00076  -0.00097  -0.00174   0.49892
   D57       -1.53363  -0.00001  -0.00061  -0.00131  -0.00192  -1.53555
   D58        3.13767   0.00004   0.00013   0.00261   0.00274   3.14041
   D59       -0.04045   0.00002   0.00032   0.00252   0.00283  -0.03762
         Item               Value     Threshold  Converged?
 Maximum Force            0.000124     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.029656     0.001800     NO 
 RMS     Displacement     0.005113     0.001200     NO 
 Predicted change in Energy=-3.178142D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 06:45:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.581887   -1.419604   -0.335453
      2          6           0       -2.774150   -0.140172   -0.152516
      3          1           0       -4.434945   -1.463797    0.334970
      4          1           0       -2.968000   -2.301767   -0.179324
      5          1           0       -3.977286   -1.446691   -1.344902
      6          6           0       -2.112736   -0.003783    1.210910
      7          7           0       -1.733788    0.020476   -1.178971
      8          1           0       -3.435173    0.721063   -0.231351
      9          1           0       -1.304001   -0.873941   -1.379466
     10          1           0       -2.162641    0.329775   -2.039264
     11          8           0       -2.782446   -0.379424    2.275558
     12          1           0       -3.641133   -0.756276    2.075764
     13          8           0       -1.010325    0.478170    1.345135
     14          1           0        2.411518    1.161259    1.407750
     15          8           0        1.128021   -0.208453   -0.839666
     16          1           0        4.670140    1.286748    0.414096
     17          6           0        2.494964    1.356364    0.339936
     18          6           0        2.209924    0.024717   -0.328963
     19          6           0        3.876301    1.922016    0.033951
     20          8           0        3.117012   -0.910050   -0.327737
     21          1           0        3.979084    2.882835    0.525755
     22          1           0        3.940849   -0.650777    0.090836
     23          7           0        1.404123    2.269194   -0.032497
     24          1           0        4.018995    2.057978   -1.033886
     25         29           0       -0.267200    1.294343   -0.624189
     26         17           0       -1.468459    3.185810   -1.051659
     27          1           0        1.686076    2.856718   -0.806608
     28          1           0        1.197295    2.898828    0.729408
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524090   0.000000
     3  H    1.085877   2.178960   0.000000
     4  H    1.086022   2.170435   1.765962   0.000000
     5  H    1.084464   2.139232   1.741182   1.763061   0.000000
     6  C    2.560116   1.521513   2.879508   2.818680   3.477170
     7  N    2.490145   1.470297   3.433852   2.813430   2.685777
     8  H    2.148212   1.088528   2.468578   3.059159   2.496606
     9  H    2.564464   2.050649   3.618015   2.499584   2.734171
    10  H    2.824457   2.038286   3.743962   3.321594   2.632662
    11  O    2.922064   2.439847   2.769927   3.123504   3.959095
    12  H    2.501495   2.469104   2.039874   2.815505   3.505799
    13  O    3.610935   2.395075   4.064442   3.726193   4.443450
    14  H    6.754296   5.569498   7.410522   6.591704   7.429355
    15  O    4.889208   3.962799   5.822564   4.647085   5.277562
    16  H    8.716772   7.600961   9.511800   8.459951   9.238168
    17  C    6.714928   5.499608   7.481776   6.595114   7.251608
    18  C    5.969186   4.989921   6.841839   5.678540   6.440400
    19  C    8.180920   6.965335   8.979485   8.045514   8.656111
    20  O    6.718255   5.943837   7.601176   6.243899   7.186910
    21  H    8.741907   7.429993   9.472354   8.697081   9.249216
    22  H    7.573928   6.738780   8.418702   7.108513   8.086513
    23  N    6.209614   4.824667   6.940099   6.326982   6.670066
    24  H    8.387776   7.194130   9.259901   8.279840   8.736129
    25  Cu   4.293719   2.926621   5.088951   4.519318   4.668773
    26  Cl   5.117554   3.684487   5.686969   5.755266   5.276388
    27  H    6.801496   5.413207   7.578717   6.975950   7.133216
    28  H    6.528657   5.077961   7.135139   6.724705   7.068422
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.419860   0.000000
     8  H    2.086710   2.069666   0.000000
     9  H    2.849785   1.012372   2.898982   0.000000
    10  H    3.267626   1.009794   2.245216   1.619113   0.000000
    11  O    1.312666   3.632269   2.814554   3.973606   4.416425
    12  H    1.910554   3.851572   2.747313   4.173085   4.505429
    13  O    1.210622   2.665331   2.902446   3.055797   3.578269
    14  H    4.675996   5.017576   6.088039   5.071064   5.787590
    15  O    3.840476   2.890932   4.696465   2.578563   3.543611
    16  H    6.950380   6.719494   8.150626   6.601197   7.322682
    17  C    4.882570   4.687645   5.991369   4.728925   5.329893
    18  C    4.588835   4.034277   5.688721   3.776084   4.705052
    19  C    6.400195   6.046497   7.414198   6.053978   6.580446
    20  O    5.526212   5.012058   6.752847   4.544534   5.686934
    21  H    6.775860   6.613327   7.760005   6.756791   7.128690
    22  H    6.190239   5.853588   7.509424   5.451609   6.538456
    23  N    4.368155   4.027110   5.084785   4.362059   4.528826
    24  H    6.847488   6.104668   7.615512   6.086860   6.496930
    25  Cu   2.908389   2.020247   3.243305   2.519296   2.554511
    26  Cl   3.963308   3.178985   3.258196   4.076282   3.100675
    27  H    5.165638   4.458519   5.578453   4.815241   4.766288
    28  H    4.428690   4.529687   5.208212   4.993757   5.055170
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958790   0.000000
    13  O    2.177514   2.996469   0.000000
    14  H    5.486716   6.384181   3.489919   0.000000
    15  O    5.002560   5.616464   3.133262   2.928200   0.000000
    16  H    7.860166   8.718506   5.812772   2.470723   4.044027
    17  C    5.883082   6.717740   3.750826   1.088695   2.389277
    18  C    5.645407   6.373972   3.657625   2.085315   1.218893
    19  C    7.393263   8.237358   5.261464   2.147479   3.585408
    20  O    6.470109   7.174467   4.664821   2.792841   2.170344
    21  H    7.708595   8.585649   5.598929   2.489780   4.421425
    22  H    7.074556   7.838209   5.230861   2.712304   2.995578
    23  N    5.465314   6.249227   3.306841   2.077661   2.620399
    24  H    7.946883   8.733127   5.783562   3.057724   3.678609
    25  Cu   4.187660   4.783117   2.257568   3.364820   2.061909
    26  Cl   5.050527   5.480997   3.644972   5.020131   4.278746
    27  H    6.319815   7.052726   4.190235   2.881706   3.115733
    28  H    5.382922   6.211509   3.333510   2.225675   3.481665
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177553   0.000000
    18  C    2.863132   1.517220   0.000000
    19  C    1.085475   1.523706   2.551130   0.000000
    20  O    2.790779   2.443228   1.302535   2.954308   0.000000
    21  H    1.742849   2.137114   3.468330   1.084255   3.982160
    22  H    2.095319   2.486212   1.904895   2.574231   0.959758
    23  N    3.439697   1.470340   2.403100   2.497321   3.623361
    24  H    1.765061   2.168483   2.811371   1.085875   3.181416
    25  Cu   5.045336   2.926249   2.799152   4.242136   4.049706
    26  Cl   6.590696   4.581717   4.903601   5.598409   6.190854
    27  H    3.586024   2.054246   2.919383   2.525331   4.057762
    28  H    3.841728   2.053004   3.225846   2.935114   4.394362
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.560481   0.000000
    23  N    2.705296   3.869938   0.000000
    24  H    1.764784   2.934018   2.808015   0.000000
    25  Cu   4.677244   4.690675   2.023303   4.372923   0.000000
    26  Cl   5.679415   6.729436   3.182861   5.602185   2.281096
    27  H    2.652124   4.265200   1.011894   2.476318   2.507903
    28  H    2.789280   4.531507   1.009810   3.431942   2.559559
                   26         27         28
    26  Cl   0.000000
    27  H    3.181107   0.000000
    28  H    3.218821   1.612460   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.97D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.730018    1.272847   -0.921987
      2          6           0        2.693110    0.327774   -0.326583
      3          1           0        4.622312    1.340520   -0.306877
      4          1           0        3.323924    2.270521   -1.060471
      5          1           0        4.044848    0.889804   -1.886467
      6          6           0        2.123118    0.780950    1.009360
      7          7           0        1.567149    0.080267   -1.239121
      8          1           0        3.155355   -0.636291   -0.122132
      9          1           0        1.316165    0.935378   -1.719423
     10          1           0        1.856885   -0.572845   -1.952691
     11          8           0        2.934436    1.320004    1.889290
     12          1           0        3.834515    1.416088    1.573216
     13          8           0        0.958676    0.620364    1.298998
     14          1           0       -2.515702    0.758888    1.597403
     15          8           0       -1.152583    1.025579   -0.980414
     16          1           0       -4.820694    0.820782    0.709904
     17          6           0       -2.718147    0.257079    0.652701
     18          6           0       -2.217400    1.209880   -0.416589
     19          6           0       -4.205317   -0.059896    0.555069
     20          8           0       -2.910538    2.270877   -0.717322
     21          1           0       -4.465536   -0.766952    1.334791
     22          1           0       -3.735889    2.345299   -0.233180
     23          7           0       -1.869354   -0.942122    0.594668
     24          1           0       -4.453435   -0.494201   -0.408747
     25         29           0       -0.083304   -0.597096   -0.291185
     26         17           0        0.668180   -2.740606   -0.081334
     27          1           0       -2.323772   -1.668892    0.056858
     28          1           0       -1.739004   -1.325420    1.519767
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7267879      0.3498819      0.2888628
 Leave Link  202 at Sun Aug  1 06:45:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.1023734785 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    292.716 Ang**2
 GePol: Cavity volume                                =    304.195 Ang**3
 Leave Link  301 at Sun Aug  1 06:45:17 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 06:45:18 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 06:45:18 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001669   -0.000131   -0.000622 Ang=  -0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05392931696    
 Leave Link  401 at Sun Aug  1 06:45:21 2021, MaxMem=  4294967296 cpu:        40.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2146.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.64D-15 for   2169    267.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2146.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.19D-12 for   1717   1714.
 E= -2747.58976569167    
 DIIS: error= 2.10D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58976569167     IErMin= 1 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.92D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=3.05D-04 MaxDP=2.40D-02              OVMax= 2.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  1.00D+00
 E= -2747.58987303194     Delta-E=       -0.000107340271 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987303194     IErMin= 2 ErrMin= 4.09D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 3.92D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.953D-01 0.110D+01
 Coeff:     -0.953D-01 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.41D-05 MaxDP=6.13D-03 DE=-1.07D-04 OVMax= 7.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.42D-05    CP:  1.00D+00  1.05D+00
 E= -2747.58987780996     Delta-E=       -0.000004778015 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987780996     IErMin= 3 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-01 0.274D+00 0.761D+00
 Coeff:     -0.344D-01 0.274D+00 0.761D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=6.65D-03 DE=-4.78D-06 OVMax= 2.31D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  1.00D+00  1.07D+00  6.77D-01
 E= -2747.58987812097     Delta-E=       -0.000000311008 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987812097     IErMin= 3 ErrMin= 1.66D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-02-0.109D+00 0.457D+00 0.649D+00
 Coeff:      0.299D-02-0.109D+00 0.457D+00 0.649D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.94D-03 DE=-3.11D-07 OVMax= 1.59D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.64D-06    CP:  1.00D+00  1.07D+00  8.98D-01  7.11D-01
 E= -2747.58987835363     Delta-E=       -0.000000232667 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987835363     IErMin= 5 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-02-0.556D-01 0.144D+00 0.251D+00 0.658D+00
 Coeff:      0.268D-02-0.556D-01 0.144D+00 0.251D+00 0.658D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=3.36D-04 DE=-2.33D-07 OVMax= 1.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.00D+00  1.07D+00  8.81D-01  7.79D-01  1.02D+00
 E= -2747.58987839590     Delta-E=       -0.000000042264 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987839590     IErMin= 6 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 6.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.222D-01-0.134D+00-0.171D+00 0.280D+00 0.100D+01
 Coeff:     -0.139D-03 0.222D-01-0.134D+00-0.171D+00 0.280D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.07D-06 MaxDP=5.88D-04 DE=-4.23D-08 OVMax= 1.85D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  1.00D+00  1.07D+00  9.20D-01  6.88D-01  1.53D+00
                    CP:  1.72D+00
 E= -2747.58987845354     Delta-E=       -0.000000057637 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987845354     IErMin= 7 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02 0.288D-01-0.978D-01-0.149D+00-0.162D+00 0.342D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.106D-02 0.288D-01-0.978D-01-0.149D+00-0.162D+00 0.342D+00
 Coeff:      0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.61D-06 MaxDP=8.37D-04 DE=-5.76D-08 OVMax= 1.88D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.40D-06    CP:  1.00D+00  1.08D+00  8.90D-01  7.07D-01  1.96D+00
                    CP:  2.33D+00  1.88D+00
 E= -2747.58987850212     Delta-E=       -0.000000048589 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987850212     IErMin= 8 ErrMin= 9.04D-06
 ErrMax= 9.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-03-0.101D-01 0.113D+00 0.131D+00-0.484D+00-0.111D+01
 Coeff-Com:  0.613D+00 0.175D+01
 Coeff:     -0.558D-03-0.101D-01 0.113D+00 0.131D+00-0.484D+00-0.111D+01
 Coeff:      0.613D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.32D-03 DE=-4.86D-08 OVMax= 4.20D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  1.00D+00  1.09D+00  8.76D-01  6.12D-01  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987857754     Delta-E=       -0.000000075417 Rises=F Damp=F
 DIIS: error= 4.44D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987857754     IErMin= 9 ErrMin= 4.44D-06
 ErrMax= 4.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-03-0.242D-01 0.982D-01 0.141D+00-0.287D-01-0.551D+00
 Coeff-Com: -0.538D+00 0.479D+00 0.142D+01
 Coeff:      0.619D-03-0.242D-01 0.982D-01 0.141D+00-0.287D-01-0.551D+00
 Coeff:     -0.538D+00 0.479D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=1.05D-03 DE=-7.54D-08 OVMax= 3.59D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.74D-06    CP:  1.00D+00  1.09D+00  8.63D-01  5.28D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2747.58987860489     Delta-E=       -0.000000027349 Rises=F Damp=F
 DIIS: error= 7.88D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987860489     IErMin=10 ErrMin= 7.88D-07
 ErrMax= 7.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 4.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.520D-02 0.925D-02 0.192D-01 0.556D-01 0.264D-01
 Coeff-Com: -0.247D+00-0.110D+00 0.366D+00 0.886D+00
 Coeff:      0.257D-03-0.520D-02 0.925D-02 0.192D-01 0.556D-01 0.264D-01
 Coeff:     -0.247D+00-0.110D+00 0.366D+00 0.886D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=4.50D-04 DE=-2.73D-08 OVMax= 5.49D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.00D+00  1.09D+00  8.51D-01  5.30D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.24D+00
 E= -2747.58987860629     Delta-E=       -0.000000001401 Rises=F Damp=F
 DIIS: error= 5.91D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987860629     IErMin=11 ErrMin= 5.91D-07
 ErrMax= 5.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 5.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-04 0.312D-02-0.161D-01-0.211D-01 0.208D-01 0.117D+00
 Coeff-Com:  0.290D-01-0.126D+00-0.172D+00 0.280D+00 0.885D+00
 Coeff:     -0.393D-04 0.312D-02-0.161D-01-0.211D-01 0.208D-01 0.117D+00
 Coeff:      0.290D-01-0.126D+00-0.172D+00 0.280D+00 0.885D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=1.38D-04 DE=-1.40D-09 OVMax= 1.49D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  1.10D+00  8.47D-01  5.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.31D+00
                    CP:  1.41D+00
 E= -2747.58987860652     Delta-E=       -0.000000000231 Rises=F Damp=F
 DIIS: error= 5.28D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987860652     IErMin=12 ErrMin= 5.28D-07
 ErrMax= 5.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.692D-04 0.175D-02-0.441D-02-0.758D-02-0.115D-01 0.901D-02
 Coeff-Com:  0.679D-01 0.910D-02-0.116D+00-0.181D+00 0.124D+00 0.111D+01
 Coeff:     -0.692D-04 0.175D-02-0.441D-02-0.758D-02-0.115D-01 0.901D-02
 Coeff:      0.679D-01 0.910D-02-0.116D+00-0.181D+00 0.124D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=4.89D-05 DE=-2.31D-10 OVMax= 9.69D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.10D+00  8.45D-01  5.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.58D+00  1.65D+00
 E= -2747.58987860683     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 4.51D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987860683     IErMin=13 ErrMin= 4.51D-07
 ErrMax= 4.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-04-0.326D-02 0.161D-01 0.216D-01-0.210D-01-0.114D+00
 Coeff-Com: -0.364D-01 0.125D+00 0.180D+00-0.261D+00-0.907D+00-0.100D+00
 Coeff-Com:  0.210D+01
 Coeff:      0.463D-04-0.326D-02 0.161D-01 0.216D-01-0.210D-01-0.114D+00
 Coeff:     -0.364D-01 0.125D+00 0.180D+00-0.261D+00-0.907D+00-0.100D+00
 Coeff:      0.210D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.34D-07 MaxDP=1.24D-04 DE=-3.08D-10 OVMax= 1.92D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00  1.10D+00  8.40D-01  5.38D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.82D+00  2.83D+00  3.00D+00
 E= -2747.58987860727     Delta-E=       -0.000000000436 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987860727     IErMin=14 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 8.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-04-0.147D-02 0.409D-02 0.634D-02 0.951D-02-0.139D-01
 Coeff-Com: -0.496D-01-0.631D-02 0.101D+00 0.117D+00-0.170D+00-0.833D+00
 Coeff-Com:  0.185D+00 0.165D+01
 Coeff:      0.529D-04-0.147D-02 0.409D-02 0.634D-02 0.951D-02-0.139D-01
 Coeff:     -0.496D-01-0.631D-02 0.101D+00 0.117D+00-0.170D+00-0.833D+00
 Coeff:      0.185D+00 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.17D-07 MaxDP=1.35D-04 DE=-4.36D-10 OVMax= 1.86D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  1.10D+00  8.35D-01  5.46D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  2.99D+00
 E= -2747.58987860750     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 8.93D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987860750     IErMin=15 ErrMin= 8.93D-08
 ErrMax= 8.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 3.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-05 0.460D-03-0.352D-02-0.460D-02 0.123D-01 0.301D-01
 Coeff-Com: -0.710D-02-0.469D-01-0.138D-01 0.138D+00 0.225D+00-0.324D+00
 Coeff-Com: -0.595D+00 0.690D+00 0.900D+00
 Coeff:      0.676D-05 0.460D-03-0.352D-02-0.460D-02 0.123D-01 0.301D-01
 Coeff:     -0.710D-02-0.469D-01-0.138D-01 0.138D+00 0.225D+00-0.324D+00
 Coeff:     -0.595D+00 0.690D+00 0.900D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=2.87D-05 DE=-2.36D-10 OVMax= 6.46D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.10D+00  8.35D-01  5.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2747.58987860753     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.31D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987860753     IErMin=16 ErrMin= 3.31D-08
 ErrMax= 3.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 8.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-05 0.569D-03-0.273D-02-0.385D-02 0.464D-02 0.182D-01
 Coeff-Com:  0.788D-02-0.238D-01-0.292D-01 0.464D-01 0.155D+00 0.124D-01
 Coeff-Com: -0.346D+00-0.631D-02 0.457D+00 0.710D+00
 Coeff:     -0.809D-05 0.569D-03-0.273D-02-0.385D-02 0.464D-02 0.182D-01
 Coeff:      0.788D-02-0.238D-01-0.292D-01 0.464D-01 0.155D+00 0.124D-01
 Coeff:     -0.346D+00-0.631D-02 0.457D+00 0.710D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.03D-08 MaxDP=6.54D-06 DE=-2.36D-11 OVMax= 1.62D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.10D+00  8.35D-01  5.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.31D+00
 E= -2747.58987860742     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 8.47D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58987860753     IErMin=17 ErrMin= 8.47D-09
 ErrMax= 8.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 2.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05 0.101D-04 0.155D-03 0.121D-03-0.109D-02-0.250D-02
 Coeff-Com:  0.279D-02 0.371D-02-0.202D-02-0.148D-01-0.131D-01 0.501D-01
 Coeff-Com:  0.461D-01-0.108D+00-0.768D-01 0.102D+00 0.101D+01
 Coeff:     -0.217D-05 0.101D-04 0.155D-03 0.121D-03-0.109D-02-0.250D-02
 Coeff:      0.279D-02 0.371D-02-0.202D-02-0.148D-01-0.131D-01 0.501D-01
 Coeff:      0.461D-01-0.108D+00-0.768D-01 0.102D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=4.49D-06 DE= 1.05D-10 OVMax= 3.34D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  1.10D+00  8.35D-01  5.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.44D+00  1.56D+00
 E= -2747.58987860748     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.85D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58987860753     IErMin=18 ErrMin= 4.85D-09
 ErrMax= 4.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-05-0.172D-03 0.895D-03 0.120D-02-0.167D-02-0.666D-02
 Coeff-Com: -0.110D-02 0.827D-02 0.824D-02-0.192D-01-0.514D-01 0.126D-01
 Coeff-Com:  0.123D+00-0.358D-01-0.166D+00-0.180D+00 0.340D+00 0.969D+00
 Coeff:      0.177D-05-0.172D-03 0.895D-03 0.120D-02-0.167D-02-0.666D-02
 Coeff:     -0.110D-02 0.827D-02 0.824D-02-0.192D-01-0.514D-01 0.126D-01
 Coeff:      0.123D+00-0.358D-01-0.166D+00-0.180D+00 0.340D+00 0.969D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.73D-06 DE=-5.46D-11 OVMax= 1.95D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.71D-09    CP:  1.00D+00  1.10D+00  8.35D-01  5.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.49D+00  1.96D+00  1.55D+00
 E= -2747.58987860752     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 2.95D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58987860753     IErMin=19 ErrMin= 2.95D-09
 ErrMax= 2.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-14 BMatP= 9.39D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D-06-0.303D-04 0.103D-03 0.158D-03 0.651D-04-0.359D-03
 Coeff-Com: -0.930D-03 0.201D-03 0.182D-02 0.121D-02-0.418D-02-0.119D-01
 Coeff-Com:  0.554D-02 0.243D-01-0.305D-02-0.526D-01-0.236D+00 0.141D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.900D-06-0.303D-04 0.103D-03 0.158D-03 0.651D-04-0.359D-03
 Coeff:     -0.930D-03 0.201D-03 0.182D-02 0.121D-02-0.418D-02-0.119D-01
 Coeff:      0.554D-02 0.243D-01-0.305D-02-0.526D-01-0.236D+00 0.141D+00
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.29D-09 MaxDP=1.51D-06 DE=-4.82D-11 OVMax= 1.32D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.29D-09    CP:  1.00D+00  1.10D+00  8.35D-01  5.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.50D+00  2.09D+00  1.76D+00  1.50D+00
 E= -2747.58987860747     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 2.51D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58987860753     IErMin=20 ErrMin= 2.51D-09
 ErrMax= 2.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-15 BMatP= 2.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.31D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.32D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.41D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.205D-03-0.205D-03-0.171D-03-0.546D-04 0.145D-02 0.255D-02
 Coeff-Com: -0.350D-02-0.895D-02 0.894D-02 0.172D-01 0.860D-02-0.108D+00
 Coeff-Com: -0.120D+00 0.272D+00 0.930D+00
 Coeff:      0.205D-03-0.205D-03-0.171D-03-0.546D-04 0.145D-02 0.255D-02
 Coeff:     -0.350D-02-0.895D-02 0.894D-02 0.172D-01 0.860D-02-0.108D+00
 Coeff:     -0.120D+00 0.272D+00 0.930D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-09 MaxDP=1.40D-07 DE= 5.73D-11 OVMax= 5.27D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58987861     A.U. after   20 cycles
            NFock= 20  Conv=0.16D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180363755D+03 PE=-9.643459611141D+03 EE= 2.588586995301D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 06:48:17 2021, MaxMem=  4294967296 cpu:      2787.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13576765D+03


 **** Warning!!: The largest beta MO coefficient is  0.13470726D+03

 Leave Link  801 at Sun Aug  1 06:48:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 06:48:17 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 06:48:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 06:52:39 2021, MaxMem=  4294967296 cpu:      4164.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.65D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 5.86D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.65D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 5.01D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 2.91D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-15 2.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 07:10:07 2021, MaxMem=  4294967296 cpu:     16739.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Sun Aug  1 07:10:16 2021, MaxMem=  4294967296 cpu:       146.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 07:10:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 07:13:47 2021, MaxMem=  4294967296 cpu:      3356.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42672600D+00 2.67562376D+00-4.47656452D-01
 Polarizability= 1.77308839D+02-3.26190190D+00 1.53695984D+02
                -8.15543406D+00-1.65113083D+00 1.36206456D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004094    0.000003246   -0.000002564
      2        6           0.000010047   -0.000002289   -0.000004085
      3        1          -0.000001522   -0.000003684    0.000013300
      4        1          -0.000007406    0.000002689    0.000002951
      5        1          -0.000004972    0.000002836    0.000000175
      6        6          -0.000006266   -0.000001995   -0.000014645
      7        7          -0.000001140   -0.000003531    0.000004497
      8        1           0.000002292    0.000005944    0.000005295
      9        1          -0.000003160    0.000006158    0.000004714
     10        1          -0.000001489    0.000001832    0.000004243
     11        8           0.000005247    0.000003955    0.000005986
     12        1          -0.000012515    0.000025942   -0.000019168
     13        8           0.000001819    0.000006665    0.000004704
     14        1           0.000000947   -0.000012566   -0.000002422
     15        8          -0.000003078    0.000000331   -0.000002115
     16        1          -0.000006702   -0.000007811    0.000000234
     17        6          -0.000005666   -0.000000943   -0.000013355
     18        6          -0.000000071    0.000008102   -0.000000540
     19        6           0.000008208   -0.000004188    0.000000457
     20        8          -0.000002144   -0.000004575   -0.000004315
     21        1           0.000007301   -0.000003531   -0.000001118
     22        1           0.000011704   -0.000014989    0.000018713
     23        7          -0.000001704   -0.000007882   -0.000004868
     24        1          -0.000000016   -0.000001729    0.000005769
     25       29           0.000005174   -0.000002836    0.000010016
     26       17           0.000005044    0.000007951   -0.000017226
     27        1           0.000004644   -0.000007426    0.000005746
     28        1          -0.000000483    0.000004324   -0.000000376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025942 RMS     0.000007317
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Aug  1 07:13:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000050181 RMS     0.000010872
 Search for a local minimum.
 Step number  29 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10872D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.22D-06 DEPred=-3.18D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 3.25D-02 DXNew= 1.0263D+00 9.7459D-02
 Trust test= 1.01D+00 RLast= 3.25D-02 DXMaxT set to 6.10D-01
 ITU=  1  1  1  1 -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1  1
 ITU=  0 -1  1  0  0  0  0  1  0
     Eigenvalues ---    0.00219   0.00276   0.00290   0.00305   0.00366
     Eigenvalues ---    0.00479   0.00917   0.01317   0.01360   0.01426
     Eigenvalues ---    0.01992   0.02890   0.03384   0.03893   0.04097
     Eigenvalues ---    0.04427   0.04483   0.04588   0.04761   0.04792
     Eigenvalues ---    0.04845   0.04895   0.05173   0.05543   0.05664
     Eigenvalues ---    0.05796   0.06061   0.06359   0.06849   0.07147
     Eigenvalues ---    0.09271   0.10205   0.12770   0.13228   0.13336
     Eigenvalues ---    0.13931   0.14699   0.15611   0.15773   0.16364
     Eigenvalues ---    0.16756   0.17216   0.17441   0.18688   0.20195
     Eigenvalues ---    0.20380   0.20785   0.23773   0.24785   0.26387
     Eigenvalues ---    0.27835   0.29217   0.30313   0.33130   0.33788
     Eigenvalues ---    0.34671   0.35806   0.36014   0.36067   0.36254
     Eigenvalues ---    0.36284   0.36390   0.36566   0.36942   0.36946
     Eigenvalues ---    0.46849   0.47109   0.47530   0.47937   0.48073
     Eigenvalues ---    0.50035   0.53227   0.55982   0.56368   0.79454
     Eigenvalues ---    0.87427   0.91255   2.90951
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-5.66386410D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.5802597838D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.12186   -0.08814    0.03110   -0.06645    0.00163
 Iteration  1 RMS(Cart)=  0.00193964 RMS(Int)=  0.00000177
 Iteration  2 RMS(Cart)=  0.00000268 RMS(Int)=  0.00000111
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000111
 ITry= 1 IFail=0 DXMaxC= 7.77D-03 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88011   0.00001   0.00006  -0.00001   0.00005   2.88016
    R2        2.05201   0.00001   0.00001   0.00000   0.00001   2.05202
    R3        2.05228   0.00000   0.00000  -0.00001  -0.00001   2.05227
    R4        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
    R5        2.87524  -0.00002  -0.00005  -0.00006  -0.00010   2.87514
    R6        2.77846  -0.00001   0.00000  -0.00005  -0.00005   2.77841
    R7        2.05702   0.00000   0.00001   0.00000   0.00001   2.05703
    R8        2.48058  -0.00001  -0.00003  -0.00001  -0.00004   2.48054
    R9        2.28774   0.00000   0.00002   0.00001   0.00003   2.28777
   R10        1.91311  -0.00001  -0.00001   0.00000  -0.00001   1.91309
   R11        1.90823   0.00000  -0.00001  -0.00001  -0.00001   1.90822
   R12        3.81771   0.00000  -0.00006   0.00005  -0.00001   3.81770
   R13        1.81185   0.00001   0.00000   0.00002   0.00002   1.81187
   R14        2.05734   0.00000   0.00000   0.00001   0.00001   2.05735
   R15        2.30337   0.00000  -0.00002   0.00001  -0.00001   2.30337
   R16        3.89644   0.00000   0.00044  -0.00011   0.00033   3.89678
   R17        2.05125  -0.00001  -0.00003   0.00001  -0.00002   2.05123
   R18        2.86713  -0.00001   0.00000   0.00000  -0.00001   2.86712
   R19        2.87939   0.00000   0.00001  -0.00001   0.00000   2.87939
   R20        2.77854   0.00000   0.00001   0.00001   0.00002   2.77856
   R21        2.46143   0.00002   0.00004  -0.00001   0.00003   2.46146
   R22        2.04894   0.00000   0.00000   0.00000   0.00000   2.04895
   R23        2.05201  -0.00001  -0.00001   0.00000   0.00000   2.05200
   R24        1.81368   0.00002   0.00001   0.00000   0.00002   1.81370
   R25        1.91220  -0.00001  -0.00001   0.00000  -0.00001   1.91219
   R26        1.90826   0.00001   0.00000   0.00001   0.00001   1.90828
   R27        4.31065   0.00001   0.00004   0.00000   0.00004   4.31069
    A1        1.95671   0.00000   0.00017  -0.00007   0.00010   1.95681
    A2        1.94449   0.00000  -0.00009  -0.00004  -0.00013   1.94437
    A3        1.90279   0.00000  -0.00004   0.00009   0.00005   1.90284
    A4        1.89890  -0.00001  -0.00015  -0.00005  -0.00020   1.89870
    A5        1.86215   0.00000   0.00006   0.00005   0.00011   1.86226
    A6        1.89613   0.00000   0.00005   0.00002   0.00007   1.89620
    A7        1.99676  -0.00001  -0.00003  -0.00020  -0.00023   1.99653
    A8        1.96377   0.00002  -0.00009   0.00008  -0.00001   1.96375
    A9        1.91097   0.00000  -0.00002   0.00004   0.00003   1.91100
   A10        1.88410   0.00000   0.00008  -0.00001   0.00007   1.88417
   A11        1.83170   0.00000  -0.00001   0.00004   0.00003   1.83174
   A12        1.86783  -0.00001   0.00008   0.00006   0.00014   1.86796
   A13        2.07071  -0.00003  -0.00007  -0.00012  -0.00019   2.07052
   A14        2.13045   0.00002   0.00008   0.00006   0.00013   2.13058
   A15        2.08127   0.00001   0.00000   0.00006   0.00005   2.08132
   A16        1.91997   0.00000  -0.00002   0.00000  -0.00002   1.91995
   A17        1.90469   0.00000   0.00003   0.00001   0.00004   1.90473
   A18        1.97235  -0.00001   0.00014  -0.00008   0.00006   1.97242
   A19        1.85687   0.00000   0.00002   0.00001   0.00004   1.85690
   A20        1.87893   0.00000  -0.00015  -0.00008  -0.00023   1.87870
   A21        1.92743   0.00001  -0.00003   0.00014   0.00010   1.92753
   A22        1.98274  -0.00003  -0.00010  -0.00014  -0.00023   1.98251
   A23        2.00138  -0.00002  -0.00016   0.00003  -0.00013   2.00126
   A24        1.83457  -0.00001   0.00005  -0.00008  -0.00003   1.83454
   A25        1.91026   0.00000   0.00003   0.00001   0.00004   1.91030
   A26        1.87846   0.00000   0.00003   0.00003   0.00006   1.87852
   A27        1.99063   0.00001  -0.00014   0.00004  -0.00010   1.99053
   A28        1.86904   0.00000   0.00013  -0.00003   0.00009   1.86914
   A29        1.97277   0.00000  -0.00008   0.00003  -0.00005   1.97272
   A30        2.11691  -0.00002   0.00008  -0.00004   0.00004   2.11695
   A31        2.07287   0.00001   0.00003  -0.00002   0.00000   2.07287
   A32        2.09281   0.00001  -0.00011   0.00007  -0.00004   2.09277
   A33        1.95563  -0.00001   0.00002  -0.00003  -0.00001   1.95562
   A34        1.86548   0.00000   0.00007  -0.00004   0.00003   1.86551
   A35        1.89818   0.00000  -0.00008   0.00007  -0.00001   1.89817
   A36        1.90056   0.00001   0.00003   0.00003   0.00006   1.90062
   A37        1.94238   0.00000  -0.00006  -0.00002  -0.00008   1.94230
   A38        1.89931   0.00000   0.00003  -0.00001   0.00002   1.89933
   A39        1.98703   0.00002   0.00004   0.00004   0.00008   1.98711
   A40        1.92572   0.00000   0.00001  -0.00005  -0.00004   1.92568
   A41        1.92617   0.00001  -0.00003   0.00001  -0.00003   1.92614
   A42        1.84653   0.00000  -0.00001   0.00001   0.00000   1.84652
   A43        1.57375   0.00001   0.00020  -0.00008   0.00011   1.57386
   A44        1.66001   0.00001   0.00011   0.00004   0.00014   1.66015
   A45        2.79668  -0.00002  -0.00159  -0.00088  -0.00247   2.79420
    D1        1.12518  -0.00001  -0.00109  -0.00032  -0.00140   1.12378
    D2       -2.99949  -0.00001  -0.00107  -0.00042  -0.00150  -3.00099
    D3       -0.92483   0.00000  -0.00105  -0.00027  -0.00132  -0.92615
    D4       -1.00767  -0.00001  -0.00095  -0.00018  -0.00112  -1.00880
    D5        1.15084   0.00000  -0.00094  -0.00028  -0.00122   1.14962
    D6       -3.05769   0.00000  -0.00091  -0.00013  -0.00104  -3.05873
    D7       -3.10015  -0.00001  -0.00093  -0.00024  -0.00117  -3.10132
    D8       -0.94163   0.00000  -0.00092  -0.00035  -0.00127  -0.94290
    D9        1.13302   0.00000  -0.00089  -0.00020  -0.00109   1.13193
   D10       -0.69986  -0.00001  -0.00158  -0.00019  -0.00177  -0.70163
   D11        2.48393   0.00000  -0.00155  -0.00026  -0.00180   2.48212
   D12       -2.90051  -0.00002  -0.00150  -0.00014  -0.00164  -2.90215
   D13        0.28327  -0.00001  -0.00147  -0.00021  -0.00168   0.28160
   D14        1.39497  -0.00001  -0.00162  -0.00022  -0.00184   1.39313
   D15       -1.70443   0.00000  -0.00159  -0.00029  -0.00188  -1.70631
   D16       -0.68640   0.00000   0.00099   0.00003   0.00102  -0.68538
   D17        1.34463   0.00001   0.00102   0.00006   0.00107   1.34571
   D18       -2.78687   0.00001   0.00109   0.00019   0.00128  -2.78559
   D19        1.53350   0.00000   0.00094  -0.00018   0.00077   1.53427
   D20       -2.71865   0.00000   0.00098  -0.00015   0.00082  -2.71782
   D21       -0.56697   0.00000   0.00105  -0.00002   0.00103  -0.56594
   D22       -2.78612  -0.00001   0.00101  -0.00011   0.00091  -2.78522
   D23       -0.75509   0.00000   0.00104  -0.00008   0.00096  -0.75413
   D24        1.39659   0.00000   0.00112   0.00005   0.00117   1.39775
   D25        0.04963  -0.00001  -0.00078  -0.00028  -0.00106   0.04856
   D26       -3.13295  -0.00002  -0.00081  -0.00022  -0.00103  -3.13397
   D27        2.10792   0.00001  -0.00047   0.00098   0.00051   2.10843
   D28       -1.36647  -0.00001  -0.00204   0.00005  -0.00199  -1.36846
   D29       -0.01583   0.00001  -0.00043   0.00108   0.00065  -0.01518
   D30        2.79296  -0.00001  -0.00201   0.00016  -0.00185   2.79111
   D31       -2.03621   0.00001  -0.00036   0.00104   0.00068  -2.03553
   D32        0.77258  -0.00001  -0.00193   0.00011  -0.00182   0.77075
   D33       -0.05358   0.00004  -0.00127   0.00062  -0.00065  -0.05423
   D34        3.05105   0.00002  -0.00124   0.00056  -0.00068   3.05037
   D35       -2.88430   0.00005   0.00148   0.00043   0.00191  -2.88239
   D36        1.55291   0.00000   0.00187   0.00125   0.00312   1.55602
   D37        1.78234   0.00000   0.00134  -0.00072   0.00063   1.78297
   D38       -1.32188   0.00001   0.00132  -0.00066   0.00065  -1.32122
   D39       -2.40846   0.00000   0.00134  -0.00074   0.00060  -2.40786
   D40        0.77051   0.00001   0.00131  -0.00069   0.00063   0.77114
   D41       -0.21222   0.00000   0.00123  -0.00070   0.00053  -0.21168
   D42        2.96675   0.00001   0.00120  -0.00064   0.00056   2.96731
   D43        0.93735   0.00000   0.00065  -0.00027   0.00037   0.93773
   D44       -1.12254   0.00000   0.00053  -0.00022   0.00031  -1.12224
   D45        3.06697   0.00000   0.00052  -0.00022   0.00030   3.06727
   D46       -1.11192   0.00001   0.00064  -0.00020   0.00044  -1.11148
   D47        3.11137   0.00001   0.00053  -0.00015   0.00038   3.11175
   D48        1.01770   0.00001   0.00051  -0.00014   0.00037   1.01807
   D49        3.03071   0.00000   0.00065  -0.00021   0.00044   3.03115
   D50        0.97081   0.00000   0.00054  -0.00017   0.00037   0.97119
   D51       -1.12285   0.00000   0.00052  -0.00016   0.00037  -1.12249
   D52        2.61041   0.00000  -0.00076   0.00045  -0.00031   2.61011
   D53        0.57594   0.00000  -0.00073   0.00046  -0.00027   0.57567
   D54       -1.70797  -0.00001  -0.00062   0.00036  -0.00027  -1.70824
   D55        2.54074  -0.00001  -0.00059   0.00037  -0.00022   2.54051
   D56        0.49892   0.00000  -0.00077   0.00040  -0.00036   0.49856
   D57       -1.53555   0.00000  -0.00074   0.00042  -0.00032  -1.53588
   D58        3.14041   0.00002   0.00056   0.00000   0.00056   3.14097
   D59       -0.03762   0.00000   0.00059  -0.00005   0.00054  -0.03708
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.007767     0.001800     NO 
 RMS     Displacement     0.001940     0.001200     NO 
 Predicted change in Energy=-2.015939D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Aug  1 07:13:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.580534   -1.420610   -0.334423
      2          6           0       -2.774019   -0.140221   -0.152573
      3          1           0       -4.432522   -1.466005    0.337286
      4          1           0       -2.965318   -2.301975   -0.179075
      5          1           0       -3.977305   -1.448195   -1.343318
      6          6           0       -2.112378   -0.002637    1.210562
      7          7           0       -1.734152    0.020781   -1.179440
      8          1           0       -3.435945    0.720309   -0.231590
      9          1           0       -1.304204   -0.873504   -1.380150
     10          1           0       -2.163415    0.330049   -2.039531
     11          8           0       -2.782383   -0.376637    2.275577
     12          1           0       -3.641662   -0.752269    2.075993
     13          8           0       -1.009623    0.478718    1.344241
     14          1           0        2.410759    1.158972    1.407564
     15          8           0        1.128263   -0.207696   -0.842576
     16          1           0        4.669565    1.285876    0.414126
     17          6           0        2.494401    1.355582    0.340034
     18          6           0        2.209774    0.024796   -0.330745
     19          6           0        3.875738    1.921786    0.035059
     20          8           0        3.116824   -0.910028   -0.329941
     21          1           0        3.978524    2.881793    0.528447
     22          1           0        3.940212   -0.651532    0.090017
     23          7           0        1.403575    2.268845   -0.031416
     24          1           0        4.018404    2.059496   -1.032557
     25         29           0       -0.267397    1.294652   -0.625131
     26         17           0       -1.467221    3.186339   -1.055769
     27          1           0        1.685804    2.857628   -0.804461
     28          1           0        1.196366    2.897247    0.731410
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524117   0.000000
     3  H    1.085881   2.179058   0.000000
     4  H    1.086015   2.170363   1.765832   0.000000
     5  H    1.084462   2.139292   1.741255   1.763100   0.000000
     6  C    2.559904   1.521458   2.878737   2.818786   3.477053
     7  N    2.490138   1.470273   3.433976   2.812774   2.686351
     8  H    2.148259   1.088533   2.469160   3.059158   2.496281
     9  H    2.564088   2.050611   3.617598   2.498481   2.734428
    10  H    2.824964   2.038284   3.744851   3.321430   2.633830
    11  O    2.922161   2.439646   2.768872   3.125013   3.958848
    12  H    2.502104   2.468585   2.039113   2.818575   3.505519
    13  O    3.610394   2.395126   4.063513   3.725250   4.443322
    14  H    6.751618   5.568110   7.407191   6.587699   7.427788
    15  O    4.888982   3.963390   5.822177   4.645819   5.277917
    16  H    8.714903   7.600121   9.509297   8.456713   9.237539
    17  C    6.713194   5.498758   7.479547   6.592096   7.251057
    18  C    5.967988   4.989706   6.840237   5.676129   6.440106
    19  C    8.179494   6.964649   8.977508   8.042764   8.656037
    20  O    6.716793   5.943575   7.599139   6.241211   7.186322
    21  H    8.740399   7.429212   9.470247   8.694192   9.249191
    22  H    7.571873   6.738040   8.415889   7.105119   8.085556
    23  N    6.208481   4.823958   6.938665   6.324668   6.670184
    24  H    8.387037   7.193757   9.258713   8.277876   8.736809
    25  Cu   4.293488   2.926658   5.088786   4.518127   4.669307
    26  Cl   5.119611   3.686393   5.690160   5.756256   5.278458
    27  H    6.801365   5.413139   7.578344   6.974635   7.134513
    28  H    6.526765   5.076573   7.132859   6.721645   7.067831
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.419859   0.000000
     8  H    2.086692   2.069749   0.000000
     9  H    2.850149   1.012366   2.898922   0.000000
    10  H    3.267474   1.009786   2.245058   1.619125   0.000000
    11  O    1.312645   3.632337   2.813595   3.974447   4.416183
    12  H    1.910400   3.851499   2.745131   4.174126   4.504904
    13  O    1.210637   2.665261   2.903213   3.055747   3.578163
    14  H    4.674068   5.016807   6.087955   5.069838   5.787283
    15  O    3.841768   2.891211   4.697499   2.578601   3.543588
    16  H    6.949053   6.719190   8.150835   6.600626   7.322818
    17  C    4.881085   4.687340   5.991605   4.728346   5.330037
    18  C    4.588833   4.034211   5.689264   3.775744   4.705095
    19  C    6.398652   6.046461   7.414537   6.053781   6.580951
    20  O    5.526397   5.011988   6.753255   4.544201   5.686951
    21  H    6.773796   6.613391   7.760414   6.756643   7.129469
    22  H    6.189551   5.853370   7.509533   5.451107   6.538559
    23  N    4.366242   4.027044   5.085174   4.361825   4.529335
    24  H    6.846201   6.104903   7.615924   6.087156   6.497682
    25  Cu   2.908038   2.020242   3.244140   2.519112   2.554578
    26  Cl   3.965105   3.179199   3.261358   4.076043   3.100140
    27  H    5.164070   4.459194   5.579304   4.815902   4.767655
    28  H    4.425687   4.529166   5.208142   4.993006   5.055368
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958798   0.000000
    13  O    2.177543   2.996401   0.000000
    14  H    5.484547   6.382118   3.487946   0.000000
    15  O    5.004454   5.618433   3.134308   2.928431   0.000000
    16  H    7.858783   8.717358   5.811178   2.470876   4.043622
    17  C    5.881441   6.716238   3.749067   1.088702   2.389297
    18  C    5.645856   6.374600   3.657341   2.085298   1.218889
    19  C    7.391430   8.235732   5.259577   2.147514   3.585186
    20  O    6.471002   7.175690   4.664661   2.792528   2.170354
    21  H    7.705822   8.583038   5.596597   2.489749   4.421384
    22  H    7.074286   7.838307   5.229858   2.711657   2.995627
    23  N    5.462878   6.246817   3.304620   2.077715   2.620503
    24  H    7.945388   8.731879   5.781789   3.057721   3.678202
    25  Cu   4.187179   4.782429   2.257227   3.364933   2.062086
    26  Cl   5.051962   5.481676   3.647007   5.021648   4.278021
    27  H    6.317578   7.050550   4.188252   2.881674   3.115849
    28  H    5.378959   6.207526   3.330350   2.225653   3.481773
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177541   0.000000
    18  C    2.862818   1.517217   0.000000
    19  C    1.085466   1.523709   2.551043   0.000000
    20  O    2.790454   2.443208   1.302549   2.954378   0.000000
    21  H    1.742860   2.137158   3.468302   1.084256   3.982118
    22  H    2.095364   2.486239   1.904961   2.574713   0.959768
    23  N    3.439684   1.470349   2.403188   2.497290   3.623475
    24  H    1.765047   2.168429   2.811350   1.085874   3.181916
    25  Cu   5.045168   2.926223   2.799210   4.242017   4.049778
    26  Cl   6.590333   4.581963   4.903194   5.597875   6.190357
    27  H    3.585832   2.054225   2.919570   2.525154   4.058105
    28  H    3.841913   2.052998   3.225856   2.935211   4.394311
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.560629   0.000000
    23  N    2.705460   3.870127   0.000000
    24  H    1.764794   2.935296   2.807747   0.000000
    25  Cu   4.677350   4.690740   2.023289   4.372536   0.000000
    26  Cl   5.679668   6.729221   3.183169   5.600214   2.281120
    27  H    2.652130   4.265753   1.011887   2.475897   2.507996
    28  H    2.789594   4.531436   1.009816   3.431808   2.559515
                   26         27         28
    26  Cl   0.000000
    27  H    3.180059   0.000000
    28  H    3.220603   1.612458   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 8.66D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.729106    1.274539   -0.921624
      2          6           0        2.693197    0.328285   -0.326286
      3          1           0        4.620743    1.344377   -0.305796
      4          1           0        3.321437    2.271418   -1.061151
      5          1           0        4.045362    0.891261   -1.885541
      6          6           0        2.122799    0.781099    1.009544
      7          7           0        1.567558    0.079610   -1.238864
      8          1           0        3.156513   -0.635242   -0.121693
      9          1           0        1.316300    0.934263   -1.719824
     10          1           0        1.857690   -0.573919   -1.951880
     11          8           0        2.934138    1.319261    1.889969
     12          1           0        3.834533    1.414007    1.574365
     13          8           0        0.958131    0.621090    1.298657
     14          1           0       -2.514170    0.762164    1.596974
     15          8           0       -1.153065    1.023896   -0.982677
     16          1           0       -4.819685    0.822223    0.710282
     17          6           0       -2.717142    0.258520    0.653355
     18          6           0       -2.217241    1.209390   -0.418042
     19          6           0       -4.204342   -0.058767    0.557163
     20          8           0       -2.910432    2.270085   -0.719783
     21          1           0       -4.464188   -0.764107    1.338563
     22          1           0       -3.735046    2.345825   -0.234572
     23          7           0       -1.868331   -0.940762    0.597055
     24          1           0       -4.452830   -0.495214   -0.405589
     25         29           0       -0.082994   -0.597370   -0.290836
     26         17           0        0.666914   -2.741620   -0.082658
     27          1           0       -2.323204   -1.668638    0.061141
     28          1           0       -1.737198   -1.322148    1.522840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264254      0.3499362      0.2889222
 Leave Link  202 at Sun Aug  1 07:13:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.1031326163 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    292.726 Ang**2
 GePol: Cavity volume                                =    304.195 Ang**3
 Leave Link  301 at Sun Aug  1 07:13:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Aug  1 07:13:48 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Aug  1 07:13:48 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4631.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000113   -0.000012    0.000025 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Sun Aug  1 07:13:49 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2156.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1863   1419.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2156.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.39D-09 for   1529   1504.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    828.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.92D-15 for   1941    326.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    302.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.44D-16 for   2081    322.
 E= -2747.58986981540    
 DIIS: error= 1.02D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58986981540     IErMin= 1 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=2.30D-02              OVMax= 4.82D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.99D-01
 E= -2747.58987824187     Delta-E=       -0.000008426469 Rises=F Damp=F
 DIIS: error= 9.68D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987824187     IErMin= 2 ErrMin= 9.68D-06
 ErrMax= 9.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 3.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-01 0.108D+01
 Coeff:     -0.775D-01 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=4.60D-03 DE=-8.43D-06 OVMax= 1.60D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.99D-01  1.10D+00
 E= -2747.58987859486     Delta-E=       -0.000000352984 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987859486     IErMin= 3 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 6.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-01 0.171D+00 0.851D+00
 Coeff:     -0.221D-01 0.171D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=5.37D-04 DE=-3.53D-07 OVMax= 5.26D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  9.99D-01  1.10D+00  9.43D-01
 E= -2747.58987861706     Delta-E=       -0.000000022203 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987861706     IErMin= 3 ErrMin= 3.40D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 9.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.102D+00 0.491D+00 0.609D+00
 Coeff:      0.150D-02-0.102D+00 0.491D+00 0.609D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.85D-06 MaxDP=7.65D-04 DE=-2.22D-08 OVMax= 3.29D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  9.99D-01  1.11D+00  1.11D+00  4.73D-01
 E= -2747.58987863323     Delta-E=       -0.000000016174 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987863323     IErMin= 5 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 6.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-02-0.590D-01 0.180D+00 0.282D+00 0.595D+00
 Coeff:      0.205D-02-0.590D-01 0.180D+00 0.282D+00 0.595D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.04D-04 DE=-1.62D-08 OVMax= 2.11D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.27D-07    CP:  9.99D-01  1.11D+00  1.06D+00  7.66D-01  9.55D-01
 E= -2747.58987863698     Delta-E=       -0.000000003752 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987863698     IErMin= 6 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 6.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.519D-04 0.259D-01-0.156D+00-0.175D+00 0.164D+00 0.114D+01
 Coeff:     -0.519D-04 0.259D-01-0.156D+00-0.175D+00 0.164D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=2.78D-04 DE=-3.75D-09 OVMax= 4.29D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.72D-07    CP:  9.99D-01  1.11D+00  1.04D+00  7.83D-01  1.61D+00
                    CP:  1.74D+00
 E= -2747.58987864287     Delta-E=       -0.000000005887 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987864287     IErMin= 7 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-03 0.339D-01-0.123D+00-0.175D+00-0.238D+00 0.346D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.907D-03 0.339D-01-0.123D+00-0.175D+00-0.238D+00 0.346D+00
 Coeff:      0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=2.75D-04 DE=-5.89D-09 OVMax= 4.83D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.13D-07    CP:  9.99D-01  1.11D+00  1.00D+00  9.21D-01  2.17D+00
                    CP:  2.82D+00  2.11D+00
 E= -2747.58987864817     Delta-E=       -0.000000005294 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987864817     IErMin= 8 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-03-0.833D-02 0.102D+00 0.914D-01-0.326D+00-0.108D+01
 Coeff-Com:  0.676D+00 0.155D+01
 Coeff:     -0.515D-03-0.833D-02 0.102D+00 0.914D-01-0.326D+00-0.108D+01
 Coeff:      0.676D+00 0.155D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=5.58D-04 DE=-5.29D-09 OVMax= 8.53D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.99D-01  1.12D+00  9.63D-01  1.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00
 E= -2747.58987865486     Delta-E=       -0.000000006698 Rises=F Damp=F
 DIIS: error= 9.35D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987865486     IErMin= 9 ErrMin= 9.35D-07
 ErrMax= 9.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-03-0.313D-01 0.147D+00 0.179D+00 0.297D-01-0.846D+00
 Coeff-Com: -0.532D+00 0.748D+00 0.131D+01
 Coeff:      0.465D-03-0.313D-01 0.147D+00 0.179D+00 0.297D-01-0.846D+00
 Coeff:     -0.532D+00 0.748D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.67D-06 MaxDP=5.92D-04 DE=-6.70D-09 OVMax= 8.26D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.99D-01  1.13D+00  9.29D-01  1.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2747.58987865772     Delta-E=       -0.000000002860 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987865772     IErMin=10 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 5.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.953D-02 0.318D-01 0.435D-01 0.790D-01-0.928D-01
 Coeff-Com: -0.308D+00-0.486D-01 0.465D+00 0.840D+00
 Coeff:      0.264D-03-0.953D-02 0.318D-01 0.435D-01 0.790D-01-0.928D-01
 Coeff:     -0.308D+00-0.486D-01 0.465D+00 0.840D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.59D-04 DE=-2.86D-09 OVMax= 1.74D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.28D-08    CP:  9.99D-01  1.13D+00  9.25D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.23D+00
 E= -2747.58987865793     Delta-E=       -0.000000000207 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987865793     IErMin=11 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 7.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-05 0.264D-02-0.163D-01-0.187D-01 0.198D-01 0.117D+00
 Coeff-Com:  0.553D-02-0.148D+00-0.911D-01 0.249D+00 0.879D+00
 Coeff:     -0.280D-05 0.264D-02-0.163D-01-0.187D-01 0.198D-01 0.117D+00
 Coeff:      0.553D-02-0.148D+00-0.911D-01 0.249D+00 0.879D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=4.79D-05 DE=-2.07D-10 OVMax= 4.39D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  9.99D-01  1.13D+00  9.24D-01  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.29D+00
                    CP:  1.47D+00
 E= -2747.58987865792     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58987865793     IErMin=12 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-04 0.216D-02-0.878D-02-0.116D-01-0.732D-02 0.393D-01
 Coeff-Com:  0.542D-01-0.274D-01-0.953D-01-0.788D-01 0.200D+00 0.934D+00
 Coeff:     -0.440D-04 0.216D-02-0.878D-02-0.116D-01-0.732D-02 0.393D-01
 Coeff:      0.542D-01-0.274D-01-0.953D-01-0.788D-01 0.200D+00 0.934D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=2.17D-05 DE= 1.46D-11 OVMax= 1.68D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  9.99D-01  1.13D+00  9.23D-01  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.72D+00  1.46D+00
 E= -2747.58987865794     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987865794     IErMin=13 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 8.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.862D-05-0.267D-02 0.159D-01 0.179D-01-0.140D-01-0.112D+00
 Coeff-Com: -0.115D-01 0.129D+00 0.100D+00-0.201D+00-0.802D+00-0.165D+00
 Coeff-Com:  0.205D+01
 Coeff:      0.862D-05-0.267D-02 0.159D-01 0.179D-01-0.140D-01-0.112D+00
 Coeff:     -0.115D-01 0.129D+00 0.100D+00-0.201D+00-0.802D+00-0.165D+00
 Coeff:      0.205D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=3.49D-05 DE=-2.64D-11 OVMax= 3.69D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.18D-08    CP:  9.99D-01  1.13D+00  9.21D-01  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  2.18D+00  2.36D+00  3.00D+00
 E= -2747.58987865804     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987865804     IErMin=14 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 5.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-04-0.221D-02 0.971D-02 0.127D-01 0.135D-02-0.481D-01
 Coeff-Com: -0.488D-01 0.474D-01 0.951D-01 0.271D-01-0.322D+00-0.774D+00
 Coeff-Com:  0.390D+00 0.161D+01
 Coeff:      0.362D-04-0.221D-02 0.971D-02 0.127D-01 0.135D-02-0.481D-01
 Coeff:     -0.488D-01 0.474D-01 0.951D-01 0.271D-01-0.322D+00-0.774D+00
 Coeff:      0.390D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=3.79D-05 DE=-9.82D-11 OVMax= 4.21D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  9.99D-01  1.13D+00  9.18D-01  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.58987865810     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987865810     IErMin=15 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04-0.325D-04-0.147D-02-0.612D-03 0.526D-02 0.224D-01
 Coeff-Com: -0.223D-01-0.260D-01 0.736D-02 0.958D-01 0.153D+00-0.329D+00
 Coeff-Com: -0.601D+00 0.820D+00 0.876D+00
 Coeff:      0.138D-04-0.325D-04-0.147D-02-0.612D-03 0.526D-02 0.224D-01
 Coeff:     -0.223D-01-0.260D-01 0.736D-02 0.958D-01 0.153D+00-0.329D+00
 Coeff:     -0.601D+00 0.820D+00 0.876D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.42D-05 DE=-5.73D-11 OVMax= 1.83D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  9.99D-01  1.13D+00  9.16D-01  1.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  2.72D+00  1.47D+00
 E= -2747.58987865800     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 8.27D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58987865810     IErMin=16 ErrMin= 8.27D-09
 ErrMax= 8.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 9.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-05 0.651D-03-0.361D-02-0.401D-02 0.169D-02 0.256D-01
 Coeff-Com:  0.288D-02-0.251D-01-0.256D-01 0.365D-01 0.165D+00 0.775D-01
 Coeff-Com: -0.384D+00-0.109D+00 0.394D+00 0.848D+00
 Coeff:     -0.437D-05 0.651D-03-0.361D-02-0.401D-02 0.169D-02 0.256D-01
 Coeff:      0.288D-02-0.251D-01-0.256D-01 0.365D-01 0.165D+00 0.775D-01
 Coeff:     -0.384D+00-0.109D+00 0.394D+00 0.848D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=5.07D-06 DE= 9.64D-11 OVMax= 6.14D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  9.99D-01  1.13D+00  9.16D-01  1.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  2.91D+00  1.64D+00
                    CP:  1.49D+00
 E= -2747.58987865797     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 4.14D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58987865810     IErMin=17 ErrMin= 4.14D-09
 ErrMax= 4.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 2.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-05 0.143D-03-0.568D-03-0.700D-03-0.737D-03 0.259D-02
 Coeff-Com:  0.327D-02-0.709D-03-0.694D-02-0.584D-02 0.126D-01 0.633D-01
 Coeff-Com:  0.987D-02-0.146D+00-0.458D-01 0.176D+00 0.940D+00
 Coeff:     -0.295D-05 0.143D-03-0.568D-03-0.700D-03-0.737D-03 0.259D-02
 Coeff:      0.327D-02-0.709D-03-0.694D-02-0.584D-02 0.126D-01 0.633D-01
 Coeff:      0.987D-02-0.146D+00-0.458D-01 0.176D+00 0.940D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.98D-09 MaxDP=9.00D-07 DE= 3.27D-11 OVMax= 1.58D-07

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58987866     A.U. after   17 cycles
            NFock= 17  Conv=0.70D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180441198D+03 PE=-9.643459163682D+03 EE= 2.588585711209D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sun Aug  1 07:16:19 2021, MaxMem=  4294967296 cpu:      2375.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13591906D+03


 **** Warning!!: The largest beta MO coefficient is  0.13484059D+03

 Leave Link  801 at Sun Aug  1 07:16:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Aug  1 07:16:19 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Aug  1 07:16:20 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Aug  1 07:20:41 2021, MaxMem=  4294967296 cpu:      4167.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.65D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-05 5.87D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-07 4.64D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.72D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 5.03D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-15 2.96D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-15 4.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Aug  1 07:38:27 2021, MaxMem=  4294967296 cpu:     17014.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Sun Aug  1 07:38:36 2021, MaxMem=  4294967296 cpu:       137.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Aug  1 07:38:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Aug  1 07:42:10 2021, MaxMem=  4294967296 cpu:      3408.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.42074072D+00 2.67950774D+00-4.40082141D-01
 Polarizability= 1.77289004D+02-3.27245857D+00 1.53694630D+02
                -8.15606806D+00-1.64222150D+00 1.36230879D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002193    0.000003244    0.000000613
      2        6          -0.000000613    0.000003535   -0.000000403
      3        1          -0.000004633    0.000010667   -0.000000278
      4        1          -0.000004713    0.000004075    0.000002293
      5        1          -0.000001982    0.000003567    0.000000924
      6        6          -0.000001836    0.000006371   -0.000000458
      7        7          -0.000000497    0.000000498   -0.000000452
      8        1           0.000001000    0.000003539   -0.000001890
      9        1          -0.000000774   -0.000001507    0.000002096
     10        1           0.000001192    0.000000149   -0.000002536
     11        8          -0.000002610    0.000007646    0.000000468
     12        1          -0.000003047    0.000006308    0.000001987
     13        8          -0.000000787    0.000002758   -0.000000868
     14        1           0.000000864    0.000000046   -0.000001449
     15        8           0.000000169   -0.000003227    0.000003228
     16        1           0.000000932   -0.000006525    0.000000896
     17        6           0.000000656   -0.000003432    0.000001126
     18        6          -0.000001017   -0.000004198    0.000004156
     19        6           0.000001903   -0.000005264    0.000000804
     20        8          -0.000001350   -0.000004770    0.000003961
     21        1           0.000003433   -0.000004987   -0.000001595
     22        1          -0.000002006   -0.000006116    0.000004339
     23        7          -0.000000288   -0.000002397   -0.000003959
     24        1           0.000003484   -0.000007532   -0.000000026
     25       29           0.000001702   -0.000000255    0.000000057
     26       17           0.000006804    0.000001836   -0.000007124
     27        1           0.000003320   -0.000003465   -0.000003768
     28        1           0.000002887   -0.000000564   -0.000002143
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010667 RMS     0.000003387
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Aug  1 07:42:10 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000015114 RMS     0.000002375
 Search for a local minimum.
 Step number  30 out of a maximum of  141
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23748D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.05D-08 DEPred=-2.02D-07 R= 2.51D-01
 Trust test= 2.51D-01 RLast= 9.03D-03 DXMaxT set to 6.10D-01
 ITU=  0  1  1  1  1 -1  1  0 -1  1  0  0  0  0 -1  0  1  0  0  1
 ITU=  1  0 -1  1  0  0  0  0  1  0
     Eigenvalues ---    0.00210   0.00272   0.00290   0.00309   0.00374
     Eigenvalues ---    0.00484   0.00911   0.01318   0.01352   0.01428
     Eigenvalues ---    0.01980   0.02887   0.03383   0.03894   0.04096
     Eigenvalues ---    0.04429   0.04483   0.04595   0.04761   0.04792
     Eigenvalues ---    0.04848   0.04894   0.05174   0.05550   0.05659
     Eigenvalues ---    0.05801   0.06063   0.06360   0.06848   0.07151
     Eigenvalues ---    0.09271   0.10203   0.12757   0.13231   0.13334
     Eigenvalues ---    0.13938   0.14727   0.15613   0.15768   0.16378
     Eigenvalues ---    0.16747   0.17211   0.17448   0.18691   0.20195
     Eigenvalues ---    0.20381   0.20787   0.23774   0.24786   0.26388
     Eigenvalues ---    0.27840   0.29206   0.30318   0.33119   0.33782
     Eigenvalues ---    0.34681   0.35800   0.36015   0.36066   0.36258
     Eigenvalues ---    0.36287   0.36391   0.36584   0.36943   0.36947
     Eigenvalues ---    0.46836   0.47110   0.47531   0.47934   0.48065
     Eigenvalues ---    0.50047   0.53212   0.55969   0.56368   0.79588
     Eigenvalues ---    0.87433   0.91259   2.90775
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.98634395D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.38D-05 SmlDif=  1.00D-05
 RMS Error=  0.1145393510D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.87494    0.08800    0.09658   -0.04763   -0.01188
 Iteration  1 RMS(Cart)=  0.00030947 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000020
 ITry= 1 IFail=0 DXMaxC= 1.29D-03 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88016   0.00000  -0.00001   0.00000  -0.00001   2.88016
    R2        2.05202   0.00000   0.00000   0.00000   0.00000   2.05202
    R3        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
    R4        2.04934   0.00000   0.00000   0.00000   0.00000   2.04934
    R5        2.87514   0.00000   0.00001   0.00001   0.00002   2.87516
    R6        2.77841   0.00000   0.00000   0.00000   0.00000   2.77842
    R7        2.05703   0.00000   0.00000   0.00000   0.00000   2.05703
    R8        2.48054   0.00000   0.00000   0.00000   0.00000   2.48054
    R9        2.28777   0.00000   0.00000   0.00000   0.00000   2.28778
   R10        1.91309   0.00000   0.00000   0.00000   0.00000   1.91310
   R11        1.90822   0.00000   0.00000   0.00000   0.00000   1.90822
   R12        3.81770   0.00000  -0.00001   0.00000  -0.00001   3.81770
   R13        1.81187   0.00000   0.00000   0.00000   0.00000   1.81187
   R14        2.05735   0.00000   0.00000   0.00000   0.00000   2.05734
   R15        2.30337   0.00000   0.00000   0.00000   0.00000   2.30336
   R16        3.89678   0.00000   0.00004  -0.00001   0.00002   3.89680
   R17        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R18        2.86712   0.00000   0.00000   0.00000   0.00000   2.86713
   R19        2.87939   0.00000   0.00000   0.00000   0.00000   2.87939
   R20        2.77856   0.00000   0.00000   0.00000   0.00000   2.77856
   R21        2.46146   0.00000   0.00000   0.00000   0.00000   2.46146
   R22        2.04895   0.00000   0.00000   0.00000   0.00000   2.04895
   R23        2.05200   0.00000   0.00000   0.00000   0.00000   2.05200
   R24        1.81370   0.00000   0.00000   0.00000   0.00000   1.81370
   R25        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R26        1.90828   0.00000   0.00000   0.00000   0.00000   1.90828
   R27        4.31069   0.00000   0.00000   0.00001   0.00002   4.31071
    A1        1.95681   0.00000   0.00000  -0.00003  -0.00003   1.95678
    A2        1.94437   0.00000   0.00002   0.00002   0.00004   1.94441
    A3        1.90284   0.00000  -0.00002   0.00000  -0.00002   1.90282
    A4        1.89870   0.00000   0.00002   0.00002   0.00004   1.89874
    A5        1.86226   0.00000  -0.00001  -0.00001  -0.00002   1.86224
    A6        1.89620   0.00000  -0.00001   0.00000  -0.00001   1.89619
    A7        1.99653   0.00000   0.00006   0.00002   0.00009   1.99662
    A8        1.96375   0.00000   0.00000   0.00002   0.00002   1.96377
    A9        1.91100   0.00000  -0.00002  -0.00001  -0.00002   1.91097
   A10        1.88417   0.00000  -0.00001  -0.00002  -0.00003   1.88414
   A11        1.83174   0.00000  -0.00003  -0.00001  -0.00004   1.83170
   A12        1.86796   0.00000  -0.00001  -0.00001  -0.00002   1.86794
   A13        2.07052   0.00000   0.00004   0.00002   0.00006   2.07058
   A14        2.13058   0.00000  -0.00003  -0.00001  -0.00005   2.13054
   A15        2.08132   0.00000  -0.00001  -0.00001  -0.00001   2.08131
   A16        1.91995   0.00000   0.00000   0.00001   0.00000   1.91995
   A17        1.90473   0.00000   0.00000   0.00000   0.00000   1.90473
   A18        1.97242   0.00000   0.00001  -0.00004  -0.00004   1.97238
   A19        1.85690   0.00000   0.00000   0.00001   0.00000   1.85691
   A20        1.87870   0.00000   0.00002   0.00004   0.00006   1.87876
   A21        1.92753   0.00000  -0.00002  -0.00001  -0.00003   1.92751
   A22        1.98251   0.00000   0.00003   0.00001   0.00004   1.98255
   A23        2.00126  -0.00002   0.00000   0.00001   0.00001   2.00127
   A24        1.83454   0.00000   0.00001  -0.00001   0.00000   1.83454
   A25        1.91030   0.00000   0.00000  -0.00001  -0.00001   1.91029
   A26        1.87852   0.00000  -0.00001   0.00001   0.00000   1.87851
   A27        1.99053   0.00000   0.00001   0.00000   0.00000   1.99053
   A28        1.86914   0.00000   0.00000   0.00001   0.00001   1.86914
   A29        1.97272   0.00000   0.00000   0.00001   0.00000   1.97273
   A30        2.11695  -0.00001   0.00000   0.00000   0.00000   2.11696
   A31        2.07287   0.00000   0.00000  -0.00001   0.00000   2.07287
   A32        2.09277   0.00001  -0.00001   0.00001   0.00000   2.09277
   A33        1.95562   0.00000   0.00001  -0.00001   0.00000   1.95562
   A34        1.86551   0.00000   0.00000   0.00001   0.00000   1.86551
   A35        1.89817   0.00000   0.00000  -0.00001  -0.00001   1.89816
   A36        1.90062   0.00000  -0.00001   0.00001   0.00000   1.90062
   A37        1.94230   0.00000   0.00000   0.00000   0.00001   1.94231
   A38        1.89933   0.00000   0.00000   0.00000   0.00000   1.89933
   A39        1.98711   0.00000  -0.00002   0.00002   0.00000   1.98711
   A40        1.92568   0.00000   0.00000   0.00001   0.00001   1.92570
   A41        1.92614   0.00000  -0.00001   0.00000  -0.00001   1.92613
   A42        1.84652   0.00000   0.00000   0.00000   0.00000   1.84653
   A43        1.57386   0.00000  -0.00001   0.00006   0.00005   1.57391
   A44        1.66015   0.00000  -0.00001   0.00000  -0.00001   1.66014
   A45        2.79420   0.00000  -0.00005  -0.00007  -0.00012   2.79409
    D1        1.12378   0.00000   0.00006   0.00009   0.00015   1.12393
    D2       -3.00099   0.00000   0.00009   0.00010   0.00020  -3.00079
    D3       -0.92615   0.00000   0.00007   0.00010   0.00016  -0.92599
    D4       -1.00880   0.00000   0.00002   0.00007   0.00010  -1.00870
    D5        1.14962   0.00000   0.00006   0.00008   0.00014   1.14976
    D6       -3.05873   0.00000   0.00003   0.00008   0.00011  -3.05862
    D7       -3.10132   0.00000   0.00003   0.00007   0.00010  -3.10122
    D8       -0.94290   0.00000   0.00006   0.00008   0.00014  -0.94276
    D9        1.13193   0.00000   0.00004   0.00007   0.00011   1.13205
   D10       -0.70163   0.00000   0.00027   0.00011   0.00038  -0.70124
   D11        2.48212   0.00000   0.00030   0.00011   0.00041   2.48254
   D12       -2.90215   0.00000   0.00023   0.00009   0.00032  -2.90183
   D13        0.28160   0.00000   0.00027   0.00008   0.00035   0.28195
   D14        1.39313   0.00000   0.00026   0.00011   0.00037   1.39350
   D15       -1.70631   0.00000   0.00029   0.00011   0.00041  -1.70590
   D16       -0.68538   0.00000  -0.00016  -0.00012  -0.00028  -0.68566
   D17        1.34571   0.00000  -0.00017  -0.00011  -0.00028   1.34543
   D18       -2.78559   0.00000  -0.00019  -0.00015  -0.00034  -2.78593
   D19        1.53427   0.00000  -0.00009  -0.00009  -0.00018   1.53409
   D20       -2.71782   0.00000  -0.00010  -0.00008  -0.00017  -2.71800
   D21       -0.56594   0.00000  -0.00011  -0.00012  -0.00023  -0.56617
   D22       -2.78522   0.00000  -0.00013  -0.00012  -0.00025  -2.78547
   D23       -0.75413   0.00000  -0.00014  -0.00011  -0.00024  -0.75437
   D24        1.39775   0.00000  -0.00015  -0.00015  -0.00030   1.39745
   D25        0.04856   0.00000   0.00010   0.00001   0.00011   0.04867
   D26       -3.13397   0.00000   0.00007   0.00001   0.00008  -3.13390
   D27        2.10843   0.00000  -0.00015   0.00015   0.00000   2.10844
   D28       -1.36846   0.00000  -0.00021   0.00010  -0.00011  -1.36857
   D29       -0.01518   0.00000  -0.00016   0.00015  -0.00002  -0.01520
   D30        2.79111   0.00000  -0.00022   0.00009  -0.00013   2.79098
   D31       -2.03553   0.00000  -0.00016   0.00012  -0.00004  -2.03557
   D32        0.77075   0.00000  -0.00021   0.00006  -0.00015   0.77060
   D33       -0.05423   0.00000   0.00008   0.00000   0.00009  -0.05415
   D34        3.05037   0.00000   0.00009   0.00000   0.00009   3.05046
   D35       -2.88239  -0.00001  -0.00022   0.00005  -0.00017  -2.88256
   D36        1.55602   0.00000  -0.00013  -0.00008  -0.00020   1.55582
   D37        1.78297   0.00000  -0.00003   0.00005   0.00001   1.78298
   D38       -1.32122   0.00000  -0.00004   0.00005   0.00001  -1.32121
   D39       -2.40786   0.00000  -0.00002   0.00003   0.00001  -2.40785
   D40        0.77114   0.00000  -0.00003   0.00003   0.00000   0.77114
   D41       -0.21168   0.00000  -0.00002   0.00004   0.00002  -0.21167
   D42        2.96731   0.00000  -0.00003   0.00005   0.00001   2.96732
   D43        0.93773   0.00000  -0.00002   0.00010   0.00007   0.93780
   D44       -1.12224   0.00000  -0.00001   0.00009   0.00007  -1.12216
   D45        3.06727   0.00000  -0.00001   0.00008   0.00007   3.06734
   D46       -1.11148   0.00000  -0.00003   0.00011   0.00008  -1.11140
   D47        3.11175   0.00000  -0.00003   0.00010   0.00007   3.11182
   D48        1.01807   0.00000  -0.00003   0.00009   0.00007   1.01814
   D49        3.03115   0.00000  -0.00004   0.00010   0.00006   3.03122
   D50        0.97119   0.00000  -0.00003   0.00009   0.00006   0.97125
   D51       -1.12249   0.00000  -0.00003   0.00008   0.00005  -1.12243
   D52        2.61011   0.00000  -0.00002  -0.00007  -0.00009   2.61002
   D53        0.57567   0.00000  -0.00002  -0.00008  -0.00010   0.57557
   D54       -1.70824   0.00000  -0.00002  -0.00008  -0.00009  -1.70833
   D55        2.54051   0.00000  -0.00001  -0.00009  -0.00010   2.54041
   D56        0.49856   0.00000  -0.00001  -0.00007  -0.00008   0.49848
   D57       -1.53588   0.00000   0.00000  -0.00008  -0.00008  -1.53596
   D58        3.14097   0.00000  -0.00008   0.00008   0.00000   3.14097
   D59       -0.03708   0.00000  -0.00008   0.00008   0.00000  -0.03707
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001294     0.001800     YES
 RMS     Displacement     0.000309     0.001200     YES
 Predicted change in Energy=-7.300189D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5241         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0859         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.086          -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0845         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5215         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.4703         -DE/DX =    0.0                 !
 ! R7    R(2,8)                  1.0885         -DE/DX =    0.0                 !
 ! R8    R(6,11)                 1.3126         -DE/DX =    0.0                 !
 ! R9    R(6,13)                 1.2106         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0124         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0098         -DE/DX =    0.0                 !
 ! R12   R(7,25)                 2.0202         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9588         -DE/DX =    0.0                 !
 ! R14   R(14,17)                1.0887         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.2189         -DE/DX =    0.0                 !
 ! R16   R(15,25)                2.0621         -DE/DX =    0.0                 !
 ! R17   R(16,19)                1.0855         -DE/DX =    0.0                 !
 ! R18   R(17,18)                1.5172         -DE/DX =    0.0                 !
 ! R19   R(17,19)                1.5237         -DE/DX =    0.0                 !
 ! R20   R(17,23)                1.4703         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.3025         -DE/DX =    0.0                 !
 ! R22   R(19,21)                1.0843         -DE/DX =    0.0                 !
 ! R23   R(19,24)                1.0859         -DE/DX =    0.0                 !
 ! R24   R(20,22)                0.9598         -DE/DX =    0.0                 !
 ! R25   R(23,27)                1.0119         -DE/DX =    0.0                 !
 ! R26   R(23,28)                1.0098         -DE/DX =    0.0                 !
 ! R27   R(25,26)                2.2811         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              112.1171         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              111.4041         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              109.0248         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.7875         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              106.6996         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.6445         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              114.3928         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.5148         -DE/DX =    0.0                 !
 ! A9    A(1,2,8)              109.4922         -DE/DX =    0.0                 !
 ! A10   A(6,2,7)              107.9551         -DE/DX =    0.0                 !
 ! A11   A(6,2,8)              104.9509         -DE/DX =    0.0                 !
 ! A12   A(7,2,8)              107.0264         -DE/DX =    0.0                 !
 ! A13   A(2,6,11)             118.6323         -DE/DX =    0.0                 !
 ! A14   A(2,6,13)             122.0734         -DE/DX =    0.0                 !
 ! A15   A(11,6,13)            119.2509         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0052         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.133          -DE/DX =    0.0                 !
 ! A18   A(2,7,25)             113.0112         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3928         -DE/DX =    0.0                 !
 ! A20   A(9,7,25)             107.6416         -DE/DX =    0.0                 !
 ! A21   A(10,7,25)            110.4396         -DE/DX =    0.0                 !
 ! A22   A(6,11,12)            113.5893         -DE/DX =    0.0                 !
 ! A23   A(18,15,25)           114.6637         -DE/DX =    0.0                 !
 ! A24   A(14,17,18)           105.1116         -DE/DX =    0.0                 !
 ! A25   A(14,17,19)           109.452          -DE/DX =    0.0                 !
 ! A26   A(14,17,23)           107.631          -DE/DX =    0.0                 !
 ! A27   A(18,17,19)           114.0488         -DE/DX =    0.0                 !
 ! A28   A(18,17,23)           107.0936         -DE/DX =    0.0                 !
 ! A29   A(19,17,23)           113.0287         -DE/DX =    0.0                 !
 ! A30   A(15,18,17)           121.2925         -DE/DX =    0.0                 !
 ! A31   A(15,18,20)           118.7668         -DE/DX =    0.0                 !
 ! A32   A(17,18,20)           119.9068         -DE/DX =    0.0                 !
 ! A33   A(16,19,17)           112.0489         -DE/DX =    0.0                 !
 ! A34   A(16,19,21)           106.8859         -DE/DX =    0.0                 !
 ! A35   A(16,19,24)           108.7573         -DE/DX =    0.0                 !
 ! A36   A(17,19,21)           108.8975         -DE/DX =    0.0                 !
 ! A37   A(17,19,24)           111.2858         -DE/DX =    0.0                 !
 ! A38   A(21,19,24)           108.8236         -DE/DX =    0.0                 !
 ! A39   A(18,20,22)           113.8528         -DE/DX =    0.0                 !
 ! A40   A(17,23,27)           110.3336         -DE/DX =    0.0                 !
 ! A41   A(17,23,28)           110.3597         -DE/DX =    0.0                 !
 ! A42   A(27,23,28)           105.798          -DE/DX =    0.0                 !
 ! A43   A(7,25,15)             90.1755         -DE/DX =    0.0                 !
 ! A44   A(7,25,26)             95.1193         -DE/DX =    0.0                 !
 ! A45   A(15,25,26)           160.0961         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             64.3878         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,7)           -171.944          -DE/DX =    0.0                 !
 ! D3    D(3,1,2,8)            -53.0646         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -57.7999         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,7)             65.8683         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,8)           -175.2523         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)           -177.6925         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,7)            -54.0243         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,8)             64.8551         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,11)           -40.2002         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,13)           142.2153         -DE/DX =    0.0                 !
 ! D12   D(7,2,6,11)          -166.281          -DE/DX =    0.0                 !
 ! D13   D(7,2,6,13)            16.1344         -DE/DX =    0.0                 !
 ! D14   D(8,2,6,11)            79.8204         -DE/DX =    0.0                 !
 ! D15   D(8,2,6,13)           -97.7642         -DE/DX =    0.0                 !
 ! D16   D(1,2,7,9)            -39.2695         -DE/DX =    0.0                 !
 ! D17   D(1,2,7,10)            77.1033         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,25)          -159.6027         -DE/DX =    0.0                 !
 ! D19   D(6,2,7,9)             87.9074         -DE/DX =    0.0                 !
 ! D20   D(6,2,7,10)          -155.7198         -DE/DX =    0.0                 !
 ! D21   D(6,2,7,25)           -32.4259         -DE/DX =    0.0                 !
 ! D22   D(8,2,7,9)           -159.5813         -DE/DX =    0.0                 !
 ! D23   D(8,2,7,10)           -43.2085         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,25)            80.0854         -DE/DX =    0.0                 !
 ! D25   D(2,6,11,12)            2.7824         -DE/DX =    0.0                 !
 ! D26   D(13,6,11,12)        -179.5635         -DE/DX =    0.0                 !
 ! D27   D(2,7,25,15)          120.8044         -DE/DX =    0.0                 !
 ! D28   D(2,7,25,26)          -78.4073         -DE/DX =    0.0                 !
 ! D29   D(9,7,25,15)           -0.8697         -DE/DX =    0.0                 !
 ! D30   D(9,7,25,26)          159.9186         -DE/DX =    0.0                 !
 ! D31   D(10,7,25,15)        -116.6274         -DE/DX =    0.0                 !
 ! D32   D(10,7,25,26)          44.1609         -DE/DX =    0.0                 !
 ! D33   D(25,15,18,17)         -3.1074         -DE/DX =    0.0                 !
 ! D34   D(25,15,18,20)        174.7736         -DE/DX =    0.0                 !
 ! D35   D(18,15,25,7)        -165.1487         -DE/DX =    0.0                 !
 ! D36   D(18,15,25,26)         89.1536         -DE/DX =    0.0                 !
 ! D37   D(14,17,18,15)        102.1565         -DE/DX =    0.0                 !
 ! D38   D(14,17,18,20)        -75.7006         -DE/DX =    0.0                 !
 ! D39   D(19,17,18,15)       -137.9601         -DE/DX =    0.0                 !
 ! D40   D(19,17,18,20)         44.1829         -DE/DX =    0.0                 !
 ! D41   D(23,17,18,15)        -12.1285         -DE/DX =    0.0                 !
 ! D42   D(23,17,18,20)        170.0144         -DE/DX =    0.0                 !
 ! D43   D(14,17,19,16)         53.7278         -DE/DX =    0.0                 !
 ! D44   D(14,17,19,21)        -64.2994         -DE/DX =    0.0                 !
 ! D45   D(14,17,19,24)        175.7419         -DE/DX =    0.0                 !
 ! D46   D(18,17,19,16)        -63.683          -DE/DX =    0.0                 !
 ! D47   D(18,17,19,21)        178.2899         -DE/DX =    0.0                 !
 ! D48   D(18,17,19,24)         58.3311         -DE/DX =    0.0                 !
 ! D49   D(23,17,19,16)        173.6721         -DE/DX =    0.0                 !
 ! D50   D(23,17,19,21)         55.645          -DE/DX =    0.0                 !
 ! D51   D(23,17,19,24)        -64.3137         -DE/DX =    0.0                 !
 ! D52   D(14,17,23,27)        149.5481         -DE/DX =    0.0                 !
 ! D53   D(14,17,23,28)         32.9835         -DE/DX =    0.0                 !
 ! D54   D(18,17,23,27)        -97.8748         -DE/DX =    0.0                 !
 ! D55   D(18,17,23,28)        145.5606         -DE/DX =    0.0                 !
 ! D56   D(19,17,23,27)         28.5653         -DE/DX =    0.0                 !
 ! D57   D(19,17,23,28)        -87.9993         -DE/DX =    0.0                 !
 ! D58   D(15,18,20,22)        179.9645         -DE/DX =    0.0                 !
 ! D59   D(17,18,20,22)         -2.1244         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.733 Angstoms.
 Leave Link  103 at Sun Aug  1 07:42:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.580534   -1.420610   -0.334423
      2          6           0       -2.774019   -0.140221   -0.152573
      3          1           0       -4.432522   -1.466005    0.337286
      4          1           0       -2.965318   -2.301975   -0.179075
      5          1           0       -3.977305   -1.448195   -1.343318
      6          6           0       -2.112378   -0.002637    1.210562
      7          7           0       -1.734152    0.020781   -1.179440
      8          1           0       -3.435945    0.720309   -0.231590
      9          1           0       -1.304204   -0.873504   -1.380150
     10          1           0       -2.163415    0.330049   -2.039531
     11          8           0       -2.782383   -0.376637    2.275577
     12          1           0       -3.641662   -0.752269    2.075993
     13          8           0       -1.009623    0.478718    1.344241
     14          1           0        2.410759    1.158972    1.407564
     15          8           0        1.128263   -0.207696   -0.842576
     16          1           0        4.669565    1.285876    0.414126
     17          6           0        2.494401    1.355582    0.340034
     18          6           0        2.209774    0.024796   -0.330745
     19          6           0        3.875738    1.921786    0.035059
     20          8           0        3.116824   -0.910028   -0.329941
     21          1           0        3.978524    2.881793    0.528447
     22          1           0        3.940212   -0.651532    0.090017
     23          7           0        1.403575    2.268845   -0.031416
     24          1           0        4.018404    2.059496   -1.032557
     25         29           0       -0.267397    1.294652   -0.625131
     26         17           0       -1.467221    3.186339   -1.055769
     27          1           0        1.685804    2.857628   -0.804461
     28          1           0        1.196366    2.897247    0.731410
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524117   0.000000
     3  H    1.085881   2.179058   0.000000
     4  H    1.086015   2.170363   1.765832   0.000000
     5  H    1.084462   2.139292   1.741255   1.763100   0.000000
     6  C    2.559904   1.521458   2.878737   2.818786   3.477053
     7  N    2.490138   1.470273   3.433976   2.812774   2.686351
     8  H    2.148259   1.088533   2.469160   3.059158   2.496281
     9  H    2.564088   2.050611   3.617598   2.498481   2.734428
    10  H    2.824964   2.038284   3.744851   3.321430   2.633830
    11  O    2.922161   2.439646   2.768872   3.125013   3.958848
    12  H    2.502104   2.468585   2.039113   2.818575   3.505519
    13  O    3.610394   2.395126   4.063513   3.725250   4.443322
    14  H    6.751618   5.568110   7.407191   6.587699   7.427788
    15  O    4.888982   3.963390   5.822177   4.645819   5.277917
    16  H    8.714903   7.600121   9.509297   8.456713   9.237539
    17  C    6.713194   5.498758   7.479547   6.592096   7.251057
    18  C    5.967988   4.989706   6.840237   5.676129   6.440106
    19  C    8.179494   6.964649   8.977508   8.042764   8.656037
    20  O    6.716793   5.943575   7.599139   6.241211   7.186322
    21  H    8.740399   7.429212   9.470247   8.694192   9.249191
    22  H    7.571873   6.738040   8.415889   7.105119   8.085556
    23  N    6.208481   4.823958   6.938665   6.324668   6.670184
    24  H    8.387037   7.193757   9.258713   8.277876   8.736809
    25  Cu   4.293488   2.926658   5.088786   4.518127   4.669307
    26  Cl   5.119611   3.686393   5.690160   5.756256   5.278458
    27  H    6.801365   5.413139   7.578344   6.974635   7.134513
    28  H    6.526765   5.076573   7.132859   6.721645   7.067831
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.419859   0.000000
     8  H    2.086692   2.069749   0.000000
     9  H    2.850149   1.012366   2.898922   0.000000
    10  H    3.267474   1.009786   2.245058   1.619125   0.000000
    11  O    1.312645   3.632337   2.813595   3.974447   4.416183
    12  H    1.910400   3.851499   2.745131   4.174126   4.504904
    13  O    1.210637   2.665261   2.903213   3.055747   3.578163
    14  H    4.674068   5.016807   6.087955   5.069838   5.787283
    15  O    3.841768   2.891211   4.697499   2.578601   3.543588
    16  H    6.949053   6.719190   8.150835   6.600626   7.322818
    17  C    4.881085   4.687340   5.991605   4.728346   5.330037
    18  C    4.588833   4.034211   5.689264   3.775744   4.705095
    19  C    6.398652   6.046461   7.414537   6.053781   6.580951
    20  O    5.526397   5.011988   6.753255   4.544201   5.686951
    21  H    6.773796   6.613391   7.760414   6.756643   7.129469
    22  H    6.189551   5.853370   7.509533   5.451107   6.538559
    23  N    4.366242   4.027044   5.085174   4.361825   4.529335
    24  H    6.846201   6.104903   7.615924   6.087156   6.497682
    25  Cu   2.908038   2.020242   3.244140   2.519112   2.554578
    26  Cl   3.965105   3.179199   3.261358   4.076043   3.100140
    27  H    5.164070   4.459194   5.579304   4.815902   4.767655
    28  H    4.425687   4.529166   5.208142   4.993006   5.055368
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958798   0.000000
    13  O    2.177543   2.996401   0.000000
    14  H    5.484547   6.382118   3.487946   0.000000
    15  O    5.004454   5.618433   3.134308   2.928431   0.000000
    16  H    7.858783   8.717358   5.811178   2.470876   4.043622
    17  C    5.881441   6.716238   3.749067   1.088702   2.389297
    18  C    5.645856   6.374600   3.657341   2.085298   1.218889
    19  C    7.391430   8.235732   5.259577   2.147514   3.585186
    20  O    6.471002   7.175690   4.664661   2.792528   2.170354
    21  H    7.705822   8.583038   5.596597   2.489749   4.421384
    22  H    7.074286   7.838307   5.229858   2.711657   2.995627
    23  N    5.462878   6.246817   3.304620   2.077715   2.620503
    24  H    7.945388   8.731879   5.781789   3.057721   3.678202
    25  Cu   4.187179   4.782429   2.257227   3.364933   2.062086
    26  Cl   5.051962   5.481676   3.647007   5.021648   4.278021
    27  H    6.317578   7.050550   4.188252   2.881674   3.115849
    28  H    5.378959   6.207526   3.330350   2.225653   3.481773
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.177541   0.000000
    18  C    2.862818   1.517217   0.000000
    19  C    1.085466   1.523709   2.551043   0.000000
    20  O    2.790454   2.443208   1.302549   2.954378   0.000000
    21  H    1.742860   2.137158   3.468302   1.084256   3.982118
    22  H    2.095364   2.486239   1.904961   2.574713   0.959768
    23  N    3.439684   1.470349   2.403188   2.497290   3.623475
    24  H    1.765047   2.168429   2.811350   1.085874   3.181916
    25  Cu   5.045168   2.926223   2.799210   4.242017   4.049778
    26  Cl   6.590333   4.581963   4.903194   5.597875   6.190357
    27  H    3.585832   2.054225   2.919570   2.525154   4.058105
    28  H    3.841913   2.052998   3.225856   2.935211   4.394311
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.560629   0.000000
    23  N    2.705460   3.870127   0.000000
    24  H    1.764794   2.935296   2.807747   0.000000
    25  Cu   4.677350   4.690740   2.023289   4.372536   0.000000
    26  Cl   5.679668   6.729221   3.183169   5.600214   2.281120
    27  H    2.652130   4.265753   1.011887   2.475897   2.507996
    28  H    2.789594   4.531436   1.009816   3.431808   2.559515
                   26         27         28
    26  Cl   0.000000
    27  H    3.180059   0.000000
    28  H    3.220603   1.612458   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.69D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.729106    1.274539   -0.921624
      2          6           0        2.693197    0.328285   -0.326286
      3          1           0        4.620743    1.344377   -0.305796
      4          1           0        3.321437    2.271418   -1.061151
      5          1           0        4.045362    0.891261   -1.885541
      6          6           0        2.122799    0.781099    1.009544
      7          7           0        1.567558    0.079610   -1.238864
      8          1           0        3.156513   -0.635242   -0.121693
      9          1           0        1.316300    0.934263   -1.719824
     10          1           0        1.857690   -0.573919   -1.951880
     11          8           0        2.934138    1.319261    1.889969
     12          1           0        3.834533    1.414007    1.574365
     13          8           0        0.958131    0.621090    1.298657
     14          1           0       -2.514170    0.762164    1.596974
     15          8           0       -1.153065    1.023896   -0.982677
     16          1           0       -4.819685    0.822223    0.710282
     17          6           0       -2.717142    0.258520    0.653355
     18          6           0       -2.217241    1.209390   -0.418042
     19          6           0       -4.204342   -0.058767    0.557163
     20          8           0       -2.910432    2.270085   -0.719783
     21          1           0       -4.464188   -0.764107    1.338563
     22          1           0       -3.735046    2.345825   -0.234572
     23          7           0       -1.868331   -0.940762    0.597055
     24          1           0       -4.452830   -0.495214   -0.405589
     25         29           0       -0.082994   -0.597370   -0.290836
     26         17           0        0.666914   -2.741620   -0.082658
     27          1           0       -2.323204   -1.668638    0.061141
     28          1           0       -1.737198   -1.322148    1.522840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7264254      0.3499362      0.2889222
 Leave Link  202 at Sun Aug  1 07:42:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41841-102.75040 -39.82010 -34.88762 -34.87484
 Alpha  occ. eigenvalues --  -34.84885 -19.80275 -19.79087 -19.75920 -19.74022
 Alpha  occ. eigenvalues --  -14.88196 -14.87792 -10.79745 -10.78361 -10.68853
 Alpha  occ. eigenvalues --  -10.68243 -10.61668 -10.61370  -9.82825  -7.47902
 Alpha  occ. eigenvalues --   -7.47577  -7.47563  -4.80184  -3.25851  -3.23343
 Alpha  occ. eigenvalues --   -3.18078  -1.32003  -1.30436  -1.22824  -1.21195
 Alpha  occ. eigenvalues --   -1.09159  -1.08744  -0.91038  -0.90366  -0.86891
 Alpha  occ. eigenvalues --   -0.80724  -0.79919  -0.77037  -0.75538  -0.67357
 Alpha  occ. eigenvalues --   -0.66935  -0.64698  -0.63207  -0.62254  -0.61319
 Alpha  occ. eigenvalues --   -0.60412  -0.58762  -0.58653  -0.57491  -0.56492
 Alpha  occ. eigenvalues --   -0.55376  -0.54260  -0.53762  -0.53265  -0.52310
 Alpha  occ. eigenvalues --   -0.52097  -0.50919  -0.50318  -0.49090  -0.48334
 Alpha  occ. eigenvalues --   -0.46384  -0.45912  -0.44737  -0.43661  -0.42767
 Alpha  occ. eigenvalues --   -0.42557  -0.41340  -0.39518  -0.34644  -0.34537
 Alpha  occ. eigenvalues --   -0.34367
 Alpha virt. eigenvalues --   -0.00844   0.00134   0.01042   0.01975   0.02226
 Alpha virt. eigenvalues --    0.02761   0.03371   0.03885   0.04177   0.04942
 Alpha virt. eigenvalues --    0.05394   0.05887   0.06258   0.06463   0.06883
 Alpha virt. eigenvalues --    0.06993   0.07985   0.08753   0.09183   0.09632
 Alpha virt. eigenvalues --    0.09973   0.11095   0.11253   0.11530   0.11721
 Alpha virt. eigenvalues --    0.12144   0.12996   0.13163   0.14026   0.14103
 Alpha virt. eigenvalues --    0.14728   0.14936   0.15114   0.15701   0.16293
 Alpha virt. eigenvalues --    0.16435   0.16880   0.17212   0.17431   0.17654
 Alpha virt. eigenvalues --    0.17874   0.18324   0.18478   0.18798   0.19390
 Alpha virt. eigenvalues --    0.19441   0.19786   0.20552   0.20805   0.21365
 Alpha virt. eigenvalues --    0.21918   0.22646   0.23062   0.23782   0.24052
 Alpha virt. eigenvalues --    0.24439   0.25196   0.25828   0.25978   0.26781
 Alpha virt. eigenvalues --    0.27638   0.27836   0.28130   0.28428   0.28884
 Alpha virt. eigenvalues --    0.29584   0.30185   0.30561   0.30991   0.31534
 Alpha virt. eigenvalues --    0.32380   0.33102   0.33194   0.34588   0.34770
 Alpha virt. eigenvalues --    0.34969   0.35230   0.36469   0.36680   0.37152
 Alpha virt. eigenvalues --    0.37776   0.38811   0.39000   0.39504   0.40487
 Alpha virt. eigenvalues --    0.40887   0.42477   0.42743   0.42994   0.44013
 Alpha virt. eigenvalues --    0.44623   0.45320   0.45795   0.47273   0.47701
 Alpha virt. eigenvalues --    0.48111   0.49662   0.52093   0.52835   0.53754
 Alpha virt. eigenvalues --    0.54395   0.56039   0.58589   0.59348   0.60577
 Alpha virt. eigenvalues --    0.62969   0.65465   0.71738   0.73675   0.74210
 Alpha virt. eigenvalues --    0.76445   0.77570   0.78053   0.78659   0.79084
 Alpha virt. eigenvalues --    0.80720   0.81408   0.82190   0.82423   0.83026
 Alpha virt. eigenvalues --    0.85954   0.87103   0.87749   0.87956   0.89400
 Alpha virt. eigenvalues --    0.91020   0.92410   0.97084   0.97573   0.98133
 Alpha virt. eigenvalues --    1.02139   1.02770   1.03155   1.04352   1.04493
 Alpha virt. eigenvalues --    1.05312   1.06033   1.08053   1.08713   1.09939
 Alpha virt. eigenvalues --    1.10874   1.11332   1.12036   1.13123   1.14281
 Alpha virt. eigenvalues --    1.15735   1.16575   1.17556   1.20247   1.20479
 Alpha virt. eigenvalues --    1.21938   1.23074   1.23518   1.25063   1.26607
 Alpha virt. eigenvalues --    1.27476   1.28197   1.29696   1.30702   1.31350
 Alpha virt. eigenvalues --    1.33470   1.35255   1.36833   1.38357   1.39514
 Alpha virt. eigenvalues --    1.41788   1.42397   1.43392   1.44092   1.45674
 Alpha virt. eigenvalues --    1.47193   1.48045   1.50293   1.50855   1.53848
 Alpha virt. eigenvalues --    1.54739   1.57427   1.58537   1.62529   1.63197
 Alpha virt. eigenvalues --    1.66944   1.68374   1.69139   1.70022   1.71441
 Alpha virt. eigenvalues --    1.73851   1.76379   1.77681   1.82712   1.83105
 Alpha virt. eigenvalues --    1.86047   1.87244   1.89065   1.89917   1.91504
 Alpha virt. eigenvalues --    1.93041   1.94472   1.97649   1.98935   1.99124
 Alpha virt. eigenvalues --    2.00083   2.02652   2.04493   2.05837   2.06955
 Alpha virt. eigenvalues --    2.08967   2.12481   2.13084   2.13690   2.14659
 Alpha virt. eigenvalues --    2.15206   2.16131   2.17119   2.17289   2.18752
 Alpha virt. eigenvalues --    2.22534   2.24735   2.25940   2.26936   2.27584
 Alpha virt. eigenvalues --    2.29163   2.33742   2.37245   2.37862   2.38458
 Alpha virt. eigenvalues --    2.40717   2.41012   2.41896   2.42964   2.45075
 Alpha virt. eigenvalues --    2.45447   2.46447   2.47344   2.49952   2.50348
 Alpha virt. eigenvalues --    2.51843   2.54210   2.54615   2.55288   2.56630
 Alpha virt. eigenvalues --    2.57370   2.58960   2.60711   2.62337   2.65472
 Alpha virt. eigenvalues --    2.65548   2.67255   2.68577   2.69175   2.69922
 Alpha virt. eigenvalues --    2.71503   2.74533   2.76736   2.77691   2.79487
 Alpha virt. eigenvalues --    2.80096   2.82065   2.83160   2.85668   2.85813
 Alpha virt. eigenvalues --    2.88093   2.89511   2.91229   2.95666   2.96797
 Alpha virt. eigenvalues --    2.98184   2.98884   3.01657   3.01790   3.02349
 Alpha virt. eigenvalues --    3.03152   3.04909   3.05643   3.12039   3.13458
 Alpha virt. eigenvalues --    3.16384   3.17933   3.21430   3.23065   3.36401
 Alpha virt. eigenvalues --    3.36896   3.40225   3.40369   3.49561   3.50555
 Alpha virt. eigenvalues --    3.53538   3.54151   3.59960   3.60387   3.63932
 Alpha virt. eigenvalues --    3.64892   3.66518   3.68554   3.68829   3.70797
 Alpha virt. eigenvalues --    4.02782   4.11420   4.19627   4.47437   4.48410
 Alpha virt. eigenvalues --    4.55738   4.59928   4.61610   4.65172   4.66256
 Alpha virt. eigenvalues --    4.69677   4.72396   4.88947   4.90200   4.94908
 Alpha virt. eigenvalues --    4.98624  40.59794
  Beta  occ. eigenvalues -- -325.41800-102.74965 -39.79159 -34.84911 -34.84535
  Beta  occ. eigenvalues --  -34.84047 -19.80272 -19.79088 -19.75755 -19.74014
  Beta  occ. eigenvalues --  -14.87991 -14.87580 -10.79747 -10.78359 -10.68856
  Beta  occ. eigenvalues --  -10.68250 -10.61664 -10.61364  -9.82751  -7.47654
  Beta  occ. eigenvalues --   -7.47534  -7.47521  -4.73726  -3.15880  -3.15065
  Beta  occ. eigenvalues --   -3.14482  -1.31906  -1.30432  -1.22591  -1.21181
  Beta  occ. eigenvalues --   -1.08803  -1.08397  -0.90925  -0.90255  -0.86293
  Beta  occ. eigenvalues --   -0.80661  -0.79899  -0.76853  -0.75514  -0.67144
  Beta  occ. eigenvalues --   -0.66779  -0.63024  -0.62407  -0.61959  -0.60450
  Beta  occ. eigenvalues --   -0.58564  -0.58072  -0.57458  -0.56150  -0.54301
  Beta  occ. eigenvalues --   -0.53551  -0.52238  -0.51424  -0.50962  -0.50794
  Beta  occ. eigenvalues --   -0.50709  -0.49863  -0.49221  -0.47811  -0.46359
  Beta  occ. eigenvalues --   -0.45831  -0.45006  -0.43633  -0.43152  -0.42015
  Beta  occ. eigenvalues --   -0.41606  -0.39591  -0.37517  -0.34289  -0.34119
  Beta virt. eigenvalues --   -0.03753  -0.00782   0.00161   0.01057   0.01986
  Beta virt. eigenvalues --    0.02235   0.02773   0.03389   0.03923   0.04198
  Beta virt. eigenvalues --    0.04994   0.05410   0.05900   0.06274   0.06476
  Beta virt. eigenvalues --    0.06890   0.07021   0.07998   0.08762   0.09302
  Beta virt. eigenvalues --    0.09672   0.09980   0.11102   0.11271   0.11548
  Beta virt. eigenvalues --    0.11735   0.12171   0.13027   0.13179   0.14073
  Beta virt. eigenvalues --    0.14131   0.14741   0.14969   0.15139   0.15719
  Beta virt. eigenvalues --    0.16326   0.16591   0.16897   0.17298   0.17456
  Beta virt. eigenvalues --    0.17676   0.17893   0.18376   0.18507   0.18813
  Beta virt. eigenvalues --    0.19407   0.19482   0.19832   0.20616   0.20833
  Beta virt. eigenvalues --    0.21417   0.21980   0.22693   0.23107   0.23827
  Beta virt. eigenvalues --    0.24113   0.24473   0.25329   0.25879   0.26099
  Beta virt. eigenvalues --    0.26828   0.27727   0.27878   0.28147   0.28484
  Beta virt. eigenvalues --    0.28923   0.29716   0.30228   0.30599   0.31012
  Beta virt. eigenvalues --    0.31554   0.32426   0.33142   0.33233   0.34618
  Beta virt. eigenvalues --    0.34829   0.34989   0.35294   0.36506   0.36756
  Beta virt. eigenvalues --    0.37217   0.37822   0.38971   0.39054   0.39549
  Beta virt. eigenvalues --    0.40569   0.41012   0.42603   0.42802   0.43021
  Beta virt. eigenvalues --    0.44044   0.44698   0.45377   0.45916   0.47311
  Beta virt. eigenvalues --    0.47776   0.48161   0.49728   0.52156   0.53002
  Beta virt. eigenvalues --    0.53870   0.54451   0.56183   0.58711   0.59438
  Beta virt. eigenvalues --    0.60845   0.63187   0.65874   0.71983   0.73723
  Beta virt. eigenvalues --    0.74421   0.76498   0.77634   0.78132   0.78729
  Beta virt. eigenvalues --    0.79152   0.80809   0.81447   0.82243   0.82486
  Beta virt. eigenvalues --    0.83111   0.85985   0.87140   0.87901   0.88333
  Beta virt. eigenvalues --    0.89585   0.91140   0.92518   0.97250   0.97670
  Beta virt. eigenvalues --    0.98265   1.02302   1.02918   1.03246   1.04545
  Beta virt. eigenvalues --    1.04699   1.05475   1.06492   1.08102   1.08786
  Beta virt. eigenvalues --    1.10068   1.10970   1.11391   1.12128   1.13339
  Beta virt. eigenvalues --    1.14486   1.15950   1.16652   1.17659   1.20315
  Beta virt. eigenvalues --    1.20562   1.22031   1.23106   1.23596   1.25183
  Beta virt. eigenvalues --    1.26776   1.27579   1.28346   1.29857   1.30763
  Beta virt. eigenvalues --    1.31403   1.33533   1.35349   1.36891   1.38443
  Beta virt. eigenvalues --    1.39587   1.41915   1.42484   1.43628   1.44133
  Beta virt. eigenvalues --    1.45712   1.47348   1.48137   1.50405   1.50935
  Beta virt. eigenvalues --    1.53921   1.54815   1.57488   1.58684   1.62653
  Beta virt. eigenvalues --    1.63301   1.67092   1.68632   1.69224   1.70082
  Beta virt. eigenvalues --    1.71544   1.74046   1.76523   1.77804   1.82991
  Beta virt. eigenvalues --    1.83249   1.86174   1.87293   1.89138   1.89979
  Beta virt. eigenvalues --    1.91832   1.93121   1.94574   1.97777   1.99026
  Beta virt. eigenvalues --    1.99193   2.00168   2.02782   2.04647   2.06047
  Beta virt. eigenvalues --    2.07102   2.09245   2.12653   2.13230   2.13747
  Beta virt. eigenvalues --    2.14716   2.15314   2.16217   2.17264   2.17551
  Beta virt. eigenvalues --    2.18992   2.22695   2.24825   2.26052   2.26968
  Beta virt. eigenvalues --    2.27658   2.29784   2.34024   2.37460   2.38010
  Beta virt. eigenvalues --    2.38788   2.40818   2.41397   2.42234   2.43101
  Beta virt. eigenvalues --    2.45541   2.45864   2.46620   2.47560   2.50217
  Beta virt. eigenvalues --    2.50736   2.52163   2.54394   2.54844   2.55405
  Beta virt. eigenvalues --    2.56947   2.57828   2.59216   2.61199   2.62579
  Beta virt. eigenvalues --    2.65685   2.66065   2.67416   2.68907   2.69389
  Beta virt. eigenvalues --    2.70905   2.72028   2.74906   2.76890   2.78114
  Beta virt. eigenvalues --    2.80225   2.80536   2.82365   2.83343   2.85789
  Beta virt. eigenvalues --    2.85940   2.88382   2.89675   2.92646   2.95934
  Beta virt. eigenvalues --    2.97514   2.98441   2.99330   3.01814   3.01971
  Beta virt. eigenvalues --    3.02852   3.04064   3.05557   3.06610   3.12237
  Beta virt. eigenvalues --    3.13711   3.16534   3.18106   3.21491   3.23110
  Beta virt. eigenvalues --    3.36534   3.36919   3.40236   3.40381   3.49676
  Beta virt. eigenvalues --    3.50640   3.53582   3.54227   3.59977   3.60410
  Beta virt. eigenvalues --    3.63958   3.64922   3.66555   3.68581   3.68905
  Beta virt. eigenvalues --    3.70864   4.03419   4.13014   4.21306   4.47468
  Beta virt. eigenvalues --    4.48502   4.55787   4.60031   4.61709   4.65274
  Beta virt. eigenvalues --    4.66276   4.69745   4.72510   4.89025   4.90254
  Beta virt. eigenvalues --    4.94974   4.98733  40.61721
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.548670  -0.017487   0.406149   0.375229   0.445793  -0.101685
     2  C   -0.017487   6.993716  -0.111743  -0.035538  -0.033055  -0.815615
     3  H    0.406149  -0.111743   0.568681  -0.033662  -0.033453   0.070657
     4  H    0.375229  -0.035538  -0.033662   0.516425  -0.032003  -0.005594
     5  H    0.445793  -0.033055  -0.033453  -0.032003   0.512585  -0.039066
     6  C   -0.101685  -0.815615   0.070657  -0.005594  -0.039066   5.783998
     7  N   -0.126214  -0.322981   0.025883   0.003534  -0.027429   0.359894
     8  H   -0.001368   0.410357  -0.018531   0.006514   0.000089  -0.090196
     9  H    0.023410  -0.088823  -0.000946   0.001074  -0.001457   0.018967
    10  H   -0.007402  -0.097037   0.002245   0.005240  -0.005673   0.033931
    11  O   -0.012970  -0.040728  -0.000283  -0.000742   0.000162   0.279559
    12  H    0.001019   0.030321   0.000235  -0.005274   0.006171  -0.046168
    13  O   -0.006519  -0.172166  -0.001736   0.001273  -0.001076   0.433424
    14  H    0.000349  -0.006236   0.000065   0.000051  -0.000061   0.003664
    15  O   -0.005033   0.039360  -0.000646  -0.000017   0.000933  -0.015369
    16  H   -0.000068  -0.000277   0.000001   0.000003   0.000005   0.000790
    17  C    0.004238   0.007975   0.000185   0.000028  -0.000284  -0.019049
    18  C   -0.004088   0.035008  -0.000301  -0.001913   0.000568  -0.013460
    19  C   -0.000465   0.006984  -0.000066  -0.000084   0.000043  -0.005369
    20  O   -0.000188   0.000995  -0.000042  -0.000002   0.000046   0.001999
    21  H    0.000068   0.000369   0.000004  -0.000010  -0.000008  -0.000573
    22  H   -0.000084   0.000672  -0.000026  -0.000049   0.000011   0.000923
    23  N   -0.008620  -0.010914  -0.000791   0.000089   0.000892   0.039452
    24  H    0.000013  -0.000127  -0.000002   0.000011  -0.000002  -0.000281
    25  Cu   0.015308   0.353858  -0.011383   0.007960   0.013687  -0.530843
    26  Cl   0.010289  -0.086884   0.001604   0.000041  -0.001773   0.028735
    27  H   -0.000565  -0.000384  -0.000059   0.000065   0.000009   0.000090
    28  H   -0.001196  -0.002577  -0.000133   0.000075   0.000125   0.007375
               7          8          9         10         11         12
     1  C   -0.126214  -0.001368   0.023410  -0.007402  -0.012970   0.001019
     2  C   -0.322981   0.410357  -0.088823  -0.097037  -0.040728   0.030321
     3  H    0.025883  -0.018531  -0.000946   0.002245  -0.000283   0.000235
     4  H    0.003534   0.006514   0.001074   0.005240  -0.000742  -0.005274
     5  H   -0.027429   0.000089  -0.001457  -0.005673   0.000162   0.006171
     6  C    0.359894  -0.090196   0.018967   0.033931   0.279559  -0.046168
     7  N    7.343913  -0.056488   0.347032   0.372350  -0.001174   0.006973
     8  H   -0.056488   0.496986   0.007740  -0.007932   0.000510  -0.004114
     9  H    0.347032   0.007740   0.334244  -0.017075   0.000432   0.000475
    10  H    0.372350  -0.007932  -0.017075   0.333970  -0.000594  -0.000822
    11  O   -0.001174   0.000510   0.000432  -0.000594   8.038763   0.205905
    12  H    0.006973  -0.004114   0.000475  -0.000822   0.205905   0.377392
    13  O    0.012325   0.002158   0.000045   0.003605  -0.062084   0.009984
    14  H    0.002289  -0.000441  -0.000274   0.000554  -0.000069  -0.000071
    15  O   -0.014633   0.002521   0.003035  -0.002171   0.000325   0.000435
    16  H   -0.000207  -0.000001  -0.000038  -0.000105  -0.000012  -0.000003
    17  C   -0.009946  -0.001288  -0.019927   0.006143  -0.001995  -0.000616
    18  C    0.017932   0.001364   0.023567  -0.006549   0.002274   0.001180
    19  C   -0.002847   0.000669   0.002377  -0.000879  -0.000165   0.000083
    20  O   -0.000095   0.000109  -0.001332  -0.000021   0.000012   0.000067
    21  H    0.000268  -0.000023   0.000163   0.000053   0.000002  -0.000003
    22  H    0.000691   0.000044   0.000745  -0.000040   0.000042   0.000059
    23  N    0.036914   0.003266   0.007042  -0.004962   0.000105   0.001184
    24  H    0.000404   0.000013  -0.000154   0.000204  -0.000009  -0.000001
    25  Cu  -0.468304   0.017823  -0.039091  -0.014926  -0.014924  -0.012826
    26  Cl   0.023425  -0.003649   0.005660   0.003829  -0.000201  -0.000226
    27  H   -0.002101   0.000454   0.000853  -0.000512   0.000071   0.000005
    28  H    0.005041   0.000906   0.000410  -0.000206  -0.000218   0.000278
              13         14         15         16         17         18
     1  C   -0.006519   0.000349  -0.005033  -0.000068   0.004238  -0.004088
     2  C   -0.172166  -0.006236   0.039360  -0.000277   0.007975   0.035008
     3  H   -0.001736   0.000065  -0.000646   0.000001   0.000185  -0.000301
     4  H    0.001273   0.000051  -0.000017   0.000003   0.000028  -0.001913
     5  H   -0.001076  -0.000061   0.000933   0.000005  -0.000284   0.000568
     6  C    0.433424   0.003664  -0.015369   0.000790  -0.019049  -0.013460
     7  N    0.012325   0.002289  -0.014633  -0.000207  -0.009946   0.017932
     8  H    0.002158  -0.000441   0.002521  -0.000001  -0.001288   0.001364
     9  H    0.000045  -0.000274   0.003035  -0.000038  -0.019927   0.023567
    10  H    0.003605   0.000554  -0.002171  -0.000105   0.006143  -0.006549
    11  O   -0.062084  -0.000069   0.000325  -0.000012  -0.001995   0.002274
    12  H    0.009984  -0.000071   0.000435  -0.000003  -0.000616   0.001180
    13  O    8.143051  -0.000482  -0.017224  -0.000135   0.008600  -0.003978
    14  H   -0.000482   0.490459   0.002683  -0.011279   0.408610  -0.062198
    15  O   -0.017224   0.002683   7.997100  -0.000545  -0.095303   0.338329
    16  H   -0.000135  -0.011279  -0.000545   0.556964  -0.078224   0.044588
    17  C    0.008600   0.408610  -0.095303  -0.078224   6.801018  -0.866465
    18  C   -0.003978  -0.062198   0.338329   0.044588  -0.866465   6.018176
    19  C    0.003693  -0.039398  -0.027821   0.397356  -0.077150   0.035069
    20  O    0.000278   0.000186  -0.052634   0.001782  -0.047226   0.295376
    21  H    0.000149  -0.007132  -0.001645  -0.029556  -0.077925  -0.012120
    22  H    0.000272  -0.006142   0.009004   0.002757   0.017472  -0.047431
    23  N    0.004065  -0.040739   0.001889   0.019322  -0.243224   0.247439
    24  H   -0.000112   0.006816   0.002799  -0.033406  -0.027439  -0.011760
    25  Cu   0.142013   0.009679   0.232926  -0.011672   0.411880  -0.586239
    26  Cl  -0.035345  -0.000573   0.005064   0.000379   0.022181  -0.031291
    27  H    0.002263   0.007356  -0.002106   0.000427  -0.071839   0.017153
    28  H   -0.002952  -0.004408   0.006897  -0.000023  -0.068065   0.022456
              19         20         21         22         23         24
     1  C   -0.000465  -0.000188   0.000068  -0.000084  -0.008620   0.000013
     2  C    0.006984   0.000995   0.000369   0.000672  -0.010914  -0.000127
     3  H   -0.000066  -0.000042   0.000004  -0.000026  -0.000791  -0.000002
     4  H   -0.000084  -0.000002  -0.000010  -0.000049   0.000089   0.000011
     5  H    0.000043   0.000046  -0.000008   0.000011   0.000892  -0.000002
     6  C   -0.005369   0.001999  -0.000573   0.000923   0.039452  -0.000281
     7  N   -0.002847  -0.000095   0.000268   0.000691   0.036914   0.000404
     8  H    0.000669   0.000109  -0.000023   0.000044   0.003266   0.000013
     9  H    0.002377  -0.001332   0.000163   0.000745   0.007042  -0.000154
    10  H   -0.000879  -0.000021   0.000053  -0.000040  -0.004962   0.000204
    11  O   -0.000165   0.000012   0.000002   0.000042   0.000105  -0.000009
    12  H    0.000083   0.000067  -0.000003   0.000059   0.001184  -0.000001
    13  O    0.003693   0.000278   0.000149   0.000272   0.004065  -0.000112
    14  H   -0.039398   0.000186  -0.007132  -0.006142  -0.040739   0.006816
    15  O   -0.027821  -0.052634  -0.001645   0.009004   0.001889   0.002799
    16  H    0.397356   0.001782  -0.029556   0.002757   0.019322  -0.033406
    17  C   -0.077150  -0.047226  -0.077925   0.017472  -0.243224  -0.027439
    18  C    0.035069   0.295376  -0.012120  -0.047431   0.247439  -0.011760
    19  C    5.493336  -0.008345   0.461894   0.011792  -0.065779   0.374376
    20  O   -0.008345   7.992143   0.000560   0.213787   0.003931  -0.002753
    21  H    0.461894   0.000560   0.507305   0.005218  -0.013774  -0.032534
    22  H    0.011792   0.213787   0.005218   0.361902   0.006938  -0.003936
    23  N   -0.065779   0.003931  -0.013774   0.006938   7.132296   0.002587
    24  H    0.374376  -0.002753  -0.032534  -0.003936   0.002587   0.514819
    25  Cu  -0.062563  -0.015934   0.009930  -0.013312  -0.234328   0.004415
    26  Cl  -0.001284  -0.000534  -0.000314  -0.000438   0.012105  -0.000697
    27  H    0.014290  -0.000129  -0.003618  -0.000461   0.351421   0.003250
    28  H   -0.011300  -0.000485  -0.004278   0.000270   0.365791   0.005139
              25         26         27         28
     1  C    0.015308   0.010289  -0.000565  -0.001196
     2  C    0.353858  -0.086884  -0.000384  -0.002577
     3  H   -0.011383   0.001604  -0.000059  -0.000133
     4  H    0.007960   0.000041   0.000065   0.000075
     5  H    0.013687  -0.001773   0.000009   0.000125
     6  C   -0.530843   0.028735   0.000090   0.007375
     7  N   -0.468304   0.023425  -0.002101   0.005041
     8  H    0.017823  -0.003649   0.000454   0.000906
     9  H   -0.039091   0.005660   0.000853   0.000410
    10  H   -0.014926   0.003829  -0.000512  -0.000206
    11  O   -0.014924  -0.000201   0.000071  -0.000218
    12  H   -0.012826  -0.000226   0.000005   0.000278
    13  O    0.142013  -0.035345   0.002263  -0.002952
    14  H    0.009679  -0.000573   0.007356  -0.004408
    15  O    0.232926   0.005064  -0.002106   0.006897
    16  H   -0.011672   0.000379   0.000427  -0.000023
    17  C    0.411880   0.022181  -0.071839  -0.068065
    18  C   -0.586239  -0.031291   0.017153   0.022456
    19  C   -0.062563  -0.001284   0.014290  -0.011300
    20  O   -0.015934  -0.000534  -0.000129  -0.000485
    21  H    0.009930  -0.000314  -0.003618  -0.004278
    22  H   -0.013312  -0.000438  -0.000461   0.000270
    23  N   -0.234328   0.012105   0.351421   0.365791
    24  H    0.004415  -0.000697   0.003250   0.005139
    25  Cu  29.712785   0.063946  -0.018564  -0.038453
    26  Cl   0.063946  17.448177  -0.003181  -0.012874
    27  H   -0.018564  -0.003181   0.314667  -0.016894
    28  H   -0.038453  -0.012874  -0.016894   0.326096
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000124   0.007131  -0.000143   0.000549   0.000181  -0.004859
     2  C    0.007131  -0.046275   0.002564  -0.002148   0.000121   0.041276
     3  H   -0.000143   0.002564   0.000290   0.000348   0.000064  -0.003179
     4  H    0.000549  -0.002148   0.000348  -0.000338  -0.000012   0.001450
     5  H    0.000181   0.000121   0.000064  -0.000012  -0.000037   0.000285
     6  C   -0.004859   0.041276  -0.003179   0.001450   0.000285  -0.036613
     7  N   -0.003917   0.005603  -0.000310   0.000371  -0.000358  -0.007502
     8  H    0.001579  -0.006367   0.000763  -0.000185  -0.000204   0.003713
     9  H   -0.000924   0.003417  -0.000196   0.000282   0.000058  -0.002859
    10  H   -0.000239  -0.000169   0.000015  -0.000075   0.000083   0.000374
    11  O    0.000144  -0.000407  -0.000010  -0.000010   0.000013   0.000727
    12  H   -0.000097  -0.000731   0.000086  -0.000068  -0.000026   0.001133
    13  O    0.000710  -0.002884   0.000140  -0.000161   0.000031   0.003452
    14  H    0.000159  -0.000728   0.000010  -0.000015  -0.000002   0.000680
    15  O    0.001593  -0.003283   0.000062  -0.000146  -0.000045  -0.001596
    16  H   -0.000015   0.000131  -0.000001   0.000003   0.000000  -0.000133
    17  C    0.002009  -0.010654   0.000158  -0.000352  -0.000039   0.008304
    18  C   -0.002365   0.012652  -0.000206   0.000510   0.000040  -0.010155
    19  C   -0.000063   0.000538  -0.000004   0.000010   0.000002  -0.000790
    20  O    0.000060  -0.000233   0.000002  -0.000009   0.000000  -0.000007
    21  H    0.000005  -0.000033   0.000000   0.000000   0.000000   0.000027
    22  H    0.000013  -0.000102   0.000001  -0.000003   0.000000   0.000097
    23  N   -0.001526   0.005046  -0.000061   0.000115   0.000011  -0.001880
    24  H    0.000015  -0.000131   0.000001  -0.000003   0.000000   0.000104
    25  Cu   0.001613  -0.012958   0.000271   0.000115  -0.000220   0.012027
    26  Cl   0.000827   0.002051  -0.000030  -0.000048   0.000021  -0.003908
    27  H   -0.000023   0.000134  -0.000001   0.000006  -0.000001  -0.000020
    28  H    0.000029  -0.000187   0.000012  -0.000014  -0.000006  -0.000066
               7          8          9         10         11         12
     1  C   -0.003917   0.001579  -0.000924  -0.000239   0.000144  -0.000097
     2  C    0.005603  -0.006367   0.003417  -0.000169  -0.000407  -0.000731
     3  H   -0.000310   0.000763  -0.000196   0.000015  -0.000010   0.000086
     4  H    0.000371  -0.000185   0.000282  -0.000075  -0.000010  -0.000068
     5  H   -0.000358  -0.000204   0.000058   0.000083   0.000013  -0.000026
     6  C   -0.007502   0.003713  -0.002859   0.000374   0.000727   0.001133
     7  N    0.155331   0.000669  -0.005672  -0.002445   0.000144   0.000200
     8  H    0.000669  -0.000648   0.000547   0.000210   0.000075  -0.000260
     9  H   -0.005672   0.000547  -0.001888   0.000404   0.000005   0.000003
    10  H   -0.002445   0.000210   0.000404  -0.003023  -0.000004   0.000014
    11  O    0.000144   0.000075   0.000005  -0.000004  -0.000419   0.000053
    12  H    0.000200  -0.000260   0.000003   0.000014   0.000053   0.000009
    13  O   -0.005870  -0.000085   0.000664  -0.000260  -0.000034  -0.000049
    14  H    0.000239  -0.000050   0.000137   0.000001  -0.000023  -0.000007
    15  O   -0.018913  -0.000108   0.002594  -0.000016   0.000069  -0.000075
    16  H   -0.000065   0.000008  -0.000027   0.000006   0.000001   0.000000
    17  C    0.004165  -0.000901   0.002808  -0.000406  -0.000110  -0.000059
    18  C   -0.005517   0.000992  -0.003454   0.000712   0.000220   0.000052
    19  C   -0.001342   0.000054  -0.000099  -0.000015   0.000017  -0.000005
    20  O   -0.000263  -0.000005   0.000178  -0.000017   0.000001  -0.000003
    21  H   -0.000020  -0.000002   0.000006  -0.000001   0.000000   0.000000
    22  H    0.000061  -0.000007  -0.000002  -0.000002   0.000000   0.000000
    23  N    0.010077   0.000310  -0.001807   0.000154   0.000009   0.000059
    24  H    0.000059  -0.000011   0.000039  -0.000015  -0.000001  -0.000001
    25  Cu  -0.026413   0.000566   0.002244   0.002094  -0.000547  -0.000309
    26  Cl  -0.016564   0.000007   0.000886  -0.000404   0.000048   0.000022
    27  H    0.000065   0.000018  -0.000052   0.000039  -0.000005   0.000000
    28  H   -0.000105  -0.000070   0.000057  -0.000018   0.000016  -0.000009
              13         14         15         16         17         18
     1  C    0.000710   0.000159   0.001593  -0.000015   0.002009  -0.002365
     2  C   -0.002884  -0.000728  -0.003283   0.000131  -0.010654   0.012652
     3  H    0.000140   0.000010   0.000062  -0.000001   0.000158  -0.000206
     4  H   -0.000161  -0.000015  -0.000146   0.000003  -0.000352   0.000510
     5  H    0.000031  -0.000002  -0.000045   0.000000  -0.000039   0.000040
     6  C    0.003452   0.000680  -0.001596  -0.000133   0.008304  -0.010155
     7  N   -0.005870   0.000239  -0.018913  -0.000065   0.004165  -0.005517
     8  H   -0.000085  -0.000050  -0.000108   0.000008  -0.000901   0.000992
     9  H    0.000664   0.000137   0.002594  -0.000027   0.002808  -0.003454
    10  H   -0.000260   0.000001  -0.000016   0.000006  -0.000406   0.000712
    11  O   -0.000034  -0.000023   0.000069   0.000001  -0.000110   0.000220
    12  H   -0.000049  -0.000007  -0.000075   0.000000  -0.000059   0.000052
    13  O    0.001463  -0.000235   0.002495   0.000034  -0.003649   0.004729
    14  H   -0.000235  -0.001137  -0.000442   0.000592  -0.008646   0.007937
    15  O    0.002495  -0.000442   0.064971   0.000303  -0.026497   0.028622
    16  H    0.000034   0.000592   0.000303   0.000098   0.005087  -0.006810
    17  C   -0.003649  -0.008646  -0.026497   0.005087  -0.140691   0.144559
    18  C    0.004729   0.007937   0.028622  -0.006810   0.144559  -0.151972
    19  C    0.000606   0.001349   0.002584   0.000666   0.013220  -0.010985
    20  O    0.000081  -0.000069  -0.000338   0.000359  -0.006402   0.003654
    21  H    0.000019  -0.000084   0.000051   0.000173  -0.000335   0.000902
    22  H   -0.000018  -0.000179  -0.000154   0.000047  -0.000586   0.002427
    23  N   -0.001958   0.002498  -0.013684  -0.000982   0.047791  -0.049092
    24  H   -0.000033  -0.000212  -0.000305   0.000462  -0.003725   0.003683
    25  Cu  -0.000332  -0.001816  -0.013516   0.000904  -0.022880   0.024683
    26  Cl   0.001084  -0.000097   0.002303   0.000012  -0.005047   0.004517
    27  H   -0.000002   0.000014   0.000698  -0.000105   0.001804  -0.001985
    28  H    0.000069   0.000068  -0.001036   0.000020  -0.002099   0.002553
              19         20         21         22         23         24
     1  C   -0.000063   0.000060   0.000005   0.000013  -0.001526   0.000015
     2  C    0.000538  -0.000233  -0.000033  -0.000102   0.005046  -0.000131
     3  H   -0.000004   0.000002   0.000000   0.000001  -0.000061   0.000001
     4  H    0.000010  -0.000009   0.000000  -0.000003   0.000115  -0.000003
     5  H    0.000002   0.000000   0.000000   0.000000   0.000011   0.000000
     6  C   -0.000790  -0.000007   0.000027   0.000097  -0.001880   0.000104
     7  N   -0.001342  -0.000263  -0.000020   0.000061   0.010077   0.000059
     8  H    0.000054  -0.000005  -0.000002  -0.000007   0.000310  -0.000011
     9  H   -0.000099   0.000178   0.000006  -0.000002  -0.001807   0.000039
    10  H   -0.000015  -0.000017  -0.000001  -0.000002   0.000154  -0.000015
    11  O    0.000017   0.000001   0.000000   0.000000   0.000009  -0.000001
    12  H   -0.000005  -0.000003   0.000000   0.000000   0.000059  -0.000001
    13  O    0.000606   0.000081   0.000019  -0.000018  -0.001958  -0.000033
    14  H    0.001349  -0.000069  -0.000084  -0.000179   0.002498  -0.000212
    15  O    0.002584  -0.000338   0.000051  -0.000154  -0.013684  -0.000305
    16  H    0.000666   0.000359   0.000173   0.000047  -0.000982   0.000462
    17  C    0.013220  -0.006402  -0.000335  -0.000586   0.047791  -0.003725
    18  C   -0.010985   0.003654   0.000902   0.002427  -0.049092   0.003683
    19  C   -0.002706   0.001492  -0.000070  -0.000960  -0.007157   0.000424
    20  O    0.001492   0.003412   0.000026  -0.000999   0.000236  -0.000061
    21  H   -0.000070   0.000026   0.000065  -0.000078  -0.000188  -0.000059
    22  H   -0.000960  -0.000999  -0.000078   0.000835   0.000212  -0.000094
    23  N   -0.007157   0.000236  -0.000188   0.000212   0.122848   0.001117
    24  H    0.000424  -0.000061  -0.000059  -0.000094   0.001117  -0.000402
    25  Cu   0.002975  -0.001509  -0.000408   0.000186  -0.024784  -0.000661
    26  Cl   0.001105   0.000034   0.000083   0.000026  -0.008810  -0.000085
    27  H    0.000387   0.000080   0.000114   0.000016  -0.003880   0.000082
    28  H   -0.000272  -0.000111   0.000056   0.000004  -0.000656  -0.000095
              25         26         27         28
     1  C    0.001613   0.000827  -0.000023   0.000029
     2  C   -0.012958   0.002051   0.000134  -0.000187
     3  H    0.000271  -0.000030  -0.000001   0.000012
     4  H    0.000115  -0.000048   0.000006  -0.000014
     5  H   -0.000220   0.000021  -0.000001  -0.000006
     6  C    0.012027  -0.003908  -0.000020  -0.000066
     7  N   -0.026413  -0.016564   0.000065  -0.000105
     8  H    0.000566   0.000007   0.000018  -0.000070
     9  H    0.002244   0.000886  -0.000052   0.000057
    10  H    0.002094  -0.000404   0.000039  -0.000018
    11  O   -0.000547   0.000048  -0.000005   0.000016
    12  H   -0.000309   0.000022   0.000000  -0.000009
    13  O   -0.000332   0.001084  -0.000002   0.000069
    14  H   -0.001816  -0.000097   0.000014   0.000068
    15  O   -0.013516   0.002303   0.000698  -0.001036
    16  H    0.000904   0.000012  -0.000105   0.000020
    17  C   -0.022880  -0.005047   0.001804  -0.002099
    18  C    0.024683   0.004517  -0.001985   0.002553
    19  C    0.002975   0.001105   0.000387  -0.000272
    20  O   -0.001509   0.000034   0.000080  -0.000111
    21  H   -0.000408   0.000083   0.000114   0.000056
    22  H    0.000186   0.000026   0.000016   0.000004
    23  N   -0.024784  -0.008810  -0.003880  -0.000656
    24  H   -0.000661  -0.000085   0.000082  -0.000095
    25  Cu   0.792595   0.012962   0.001428   0.002361
    26  Cl   0.012962   0.091522   0.000409  -0.000817
    27  H    0.001428   0.000409  -0.002700   0.000371
    28  H    0.002361  -0.000817   0.000371  -0.003148
 Mulliken charges and spin densities:
               1          2
     1  C   -0.536586   0.002322
     2  C   -0.037041  -0.006626
     3  H    0.138092   0.000648
     4  H    0.197278   0.000171
     5  H    0.194219  -0.000040
     6  C    0.619811   0.000081
     7  N   -0.526448   0.081710
     8  H    0.232504   0.000612
     9  H    0.391845  -0.002651
    10  H    0.404783  -0.003002
    11  O   -0.391993  -0.000030
    12  H    0.428359  -0.000066
    13  O   -0.463385   0.000010
    14  H    0.246741  -0.000059
    15  O   -0.408153   0.026191
    16  H    0.141178   0.000768
    17  C    0.017638  -0.003174
    18  C    0.547315   0.000903
    19  C   -0.498447   0.000962
    20  O   -0.381549  -0.000412
    21  H    0.197531   0.000252
    22  H    0.439317   0.000739
    23  N   -0.613596   0.074016
    24  H    0.198366   0.000094
    25  Cu   0.077154   0.750672
    26  Cl  -0.446173   0.082110
    27  H    0.408041  -0.003108
    28  H    0.423202  -0.003093
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.006998   0.003101
     2  C    0.195463  -0.006014
     6  C    0.619811   0.000081
     7  N    0.270180   0.076057
    11  O    0.036366  -0.000095
    13  O   -0.463385   0.000010
    15  O   -0.408153   0.026191
    17  C    0.264379  -0.003233
    18  C    0.547315   0.000903
    19  C    0.038627   0.002077
    20  O    0.057769   0.000327
    23  N    0.217647   0.067814
    25  Cu   0.077154   0.750672
    26  Cl  -0.446173   0.082110
 APT charges:
               1
     1  C    0.013404
     2  C    0.274882
     3  H   -0.005989
     4  H    0.010433
     5  H    0.026156
     6  C    1.557365
     7  N   -0.678505
     8  H    0.041691
     9  H    0.245151
    10  H    0.254478
    11  O   -0.972257
    12  H    0.445994
    13  O   -1.164854
    14  H    0.037018
    15  O   -1.209688
    16  H    0.000174
    17  C    0.270114
    18  C    1.607100
    19  C    0.013229
    20  O   -0.980695
    21  H    0.029583
    22  H    0.458439
    23  N   -0.677628
    24  H    0.015149
    25  Cu   1.785333
    26  Cl  -0.906467
    27  H    0.252040
    28  H    0.258350
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.044005
     2  C    0.316573
     6  C    1.557365
     7  N   -0.178876
    11  O   -0.526263
    13  O   -1.164854
    15  O   -1.209688
    17  C    0.307132
    18  C    1.607100
    19  C    0.058134
    20  O   -0.522257
    23  N   -0.167238
    25  Cu   1.785333
    26  Cl  -0.906467
 Electronic spatial extent (au):  <R**2>=           3997.5377
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.6112    Y=              6.8106    Z=             -1.1186  Tot=              7.7895
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.1408   YY=           -107.8257   ZZ=            -91.4962
   XY=              8.9031   XZ=            -13.6444   YZ=             -0.1270
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.0134   YY=            -35.6714   ZZ=            -19.3420
   XY=              8.9031   XZ=            -13.6444   YZ=             -0.1270
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -25.1853  YYY=             63.8682  ZZZ=            -23.3638  XYY=            -30.9527
  XXY=             64.8047  XXZ=             20.3868  XZZ=              0.8828  YZZ=            -10.7096
  YYZ=              5.3022  XYZ=             -4.8741
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2084.9194 YYYY=          -1408.3071 ZZZZ=           -533.6034 XXXY=             -7.9678
 XXXZ=             13.3601 YYYX=             31.3533 YYYZ=              6.4001 ZZZX=            -48.3966
 ZZZY=             -7.6415 XXYY=           -594.3560 XXZZ=           -567.5266 YYZZ=           -307.4136
 XXYZ=             34.7239 YYXZ=            -18.6903 ZZXY=             13.5399
 N-N= 1.568103132616D+03 E-N=-9.643459164275D+03  KE= 2.739180441198D+03
  Exact polarizability: 177.289  -3.272 153.695  -8.156  -1.642 136.231
 Approx polarizability: 149.102  -4.040 135.065  -5.228  -0.135 125.972
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00216       2.43381       0.86844       0.81183
     2  C(13)             -0.00221      -2.48902      -0.88814      -0.83025
     3  H(1)               0.00041       1.82551       0.65139       0.60893
     4  H(1)              -0.00003      -0.14586      -0.05205      -0.04865
     5  H(1)               0.00007       0.29853       0.10652       0.09958
     6  C(13)              0.00005       0.05099       0.01819       0.01701
     7  N(14)              0.07106      22.96101       8.19306       7.65897
     8  H(1)               0.00006       0.27224       0.09714       0.09081
     9  H(1)              -0.00100      -4.47932      -1.59833      -1.49414
    10  H(1)              -0.00148      -6.59930      -2.35479      -2.20129
    11  O(17)             -0.00016       0.09419       0.03361       0.03142
    12  H(1)               0.00003       0.12655       0.04516       0.04221
    13  O(17)              0.00190      -1.15100      -0.41071      -0.38393
    14  H(1)              -0.00003      -0.13913      -0.04964      -0.04641
    15  O(17)              0.05754     -34.88045     -12.44621     -11.63487
    16  H(1)               0.00048       2.12498       0.75824       0.70882
    17  C(13)             -0.00200      -2.24623      -0.80151      -0.74926
    18  C(13)             -0.00218      -2.45560      -0.87622      -0.81910
    19  C(13)              0.00113       1.26522       0.45146       0.42203
    20  O(17)              0.00407      -2.46860      -0.88086      -0.82344
    21  H(1)               0.00019       0.83534       0.29807       0.27864
    22  H(1)               0.00039       1.73964       0.62075       0.58028
    23  N(14)              0.06984      22.56675       8.05238       7.52746
    24  H(1)              -0.00003      -0.14599      -0.05209      -0.04870
    25  Cu(63)             0.01206      14.29981       5.10253       4.76990
    26  Cl(35)             0.05244      22.99109       8.20379       7.66900
    27  H(1)              -0.00147      -6.55751      -2.33988      -2.18735
    28  H(1)              -0.00142      -6.36070      -2.26966      -2.12170
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003563     -0.000466     -0.003097
     2   Atom        0.009053     -0.004169     -0.004884
     3   Atom        0.001824     -0.000715     -0.001108
     4   Atom        0.000967      0.000797     -0.001764
     5   Atom        0.002318     -0.001364     -0.000955
     6   Atom        0.003178     -0.003229      0.000051
     7   Atom        0.066572     -0.042929     -0.023643
     8   Atom        0.007868     -0.004028     -0.003839
     9   Atom       -0.001631      0.004679     -0.003048
    10   Atom        0.002650     -0.006546      0.003896
    11   Atom        0.001444     -0.001361     -0.000083
    12   Atom        0.001157     -0.000631     -0.000526
    13   Atom       -0.001774     -0.005358      0.007132
    14   Atom        0.001218     -0.000916     -0.000303
    15   Atom       -0.023439      0.073352     -0.049913
    16   Atom        0.001859     -0.000677     -0.001183
    17   Atom        0.006031     -0.000397     -0.005634
    18   Atom        0.004454     -0.001230     -0.003224
    19   Atom        0.005412     -0.002722     -0.002690
    20   Atom        0.001814      0.002198     -0.004012
    21   Atom        0.002754     -0.001595     -0.001159
    22   Atom        0.001188      0.000338     -0.001526
    23   Atom        0.108220     -0.069568     -0.038653
    24   Atom        0.003554     -0.001876     -0.001678
    25   Atom        1.732676      0.384683     -2.117359
    26   Atom       -0.177698      0.412944     -0.235246
    27   Atom        0.010932     -0.001747     -0.009185
    28   Atom       -0.000344     -0.009452      0.009796
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004254     -0.000700     -0.000270
     2   Atom        0.005333      0.001572      0.000647
     3   Atom        0.001205      0.000291     -0.000010
     4   Atom        0.002447     -0.000447     -0.000434
     5   Atom        0.001389     -0.001613     -0.000470
     6   Atom        0.005261      0.004288      0.004252
     7   Atom        0.072180     -0.090902     -0.044896
     8   Atom       -0.000291      0.001518     -0.000520
     9   Atom        0.004915     -0.007482     -0.014330
    10   Atom       -0.001195     -0.015925      0.005480
    11   Atom        0.001832      0.001741      0.001363
    12   Atom        0.001293      0.001289      0.000680
    13   Atom        0.009505      0.016234      0.012902
    14   Atom       -0.003351     -0.004454      0.003119
    15   Atom       -0.094847      0.049626     -0.065056
    16   Atom       -0.001080     -0.000646      0.000278
    17   Atom       -0.006980     -0.003729     -0.000842
    18   Atom       -0.009672     -0.006169     -0.005697
    19   Atom       -0.001690     -0.000154     -0.000346
    20   Atom       -0.007357     -0.003337     -0.000127
    21   Atom        0.000238     -0.001736     -0.000258
    22   Atom       -0.002065     -0.000165     -0.000095
    23   Atom        0.037738     -0.083781     -0.017083
    24   Atom       -0.000147      0.000523      0.000013
    25   Atom       -0.165130     -2.421118     -1.755733
    26   Atom       -0.200022      0.014239     -0.043365
    27   Atom        0.014052     -0.001109      0.003669
    28   Atom        0.003682     -0.010103     -0.009980
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0033    -0.443    -0.158    -0.148  0.4260 -0.5723  0.7007
     1 C(13)  Bbb    -0.0030    -0.404    -0.144    -0.135 -0.3283  0.6240  0.7092
              Bcc     0.0063     0.847     0.302     0.283  0.8431  0.5321 -0.0779
 
              Baa    -0.0061    -0.813    -0.290    -0.271 -0.3236  0.9423 -0.0860
     2 C(13)  Bbb    -0.0051    -0.679    -0.242    -0.226 -0.1280  0.0465  0.9907
              Bcc     0.0111     1.492     0.532     0.498  0.9375  0.3316  0.1055
 
              Baa    -0.0013    -0.685    -0.244    -0.228 -0.3374  0.7251  0.6003
     3 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185  0.1641 -0.5826  0.7960
              Bcc     0.0023     1.241     0.443     0.414  0.9269  0.3671  0.0776
 
              Baa    -0.0018    -0.981    -0.350    -0.327  0.0827  0.0867  0.9928
     4 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279 -0.6952  0.7188 -0.0048
              Bcc     0.0034     1.817     0.648     0.606  0.7141  0.6898 -0.1197
 
              Baa    -0.0018    -0.984    -0.351    -0.328 -0.3875  0.8923 -0.2316
     5 H(1)   Bbb    -0.0016    -0.844    -0.301    -0.282  0.2517  0.3441  0.9046
              Bcc     0.0034     1.828     0.652     0.610  0.8869  0.2922 -0.3579
 
              Baa    -0.0068    -0.912    -0.325    -0.304 -0.3144  0.8820 -0.3509
     6 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.6230  0.0872  0.7773
              Bcc     0.0097     1.302     0.465     0.434  0.7162  0.4630  0.5221
 
              Baa    -0.0800    -3.086    -1.101    -1.029  0.4980  0.0765  0.8638
     7 N(14)  Bbb    -0.0787    -3.037    -1.084    -1.013 -0.3726  0.9183  0.1335
              Bcc     0.1588     6.123     2.185     2.043  0.7830  0.3884 -0.4858
 
              Baa    -0.0045    -2.409    -0.860    -0.804 -0.0694  0.7089  0.7019
     8 H(1)   Bbb    -0.0036    -1.898    -0.677    -0.633  0.1111  0.7047 -0.7007
              Bcc     0.0081     4.307     1.537     1.437  0.9914 -0.0293  0.1276
 
              Baa    -0.0148    -7.912    -2.823    -2.639  0.2616  0.5277  0.8081
     9 H(1)   Bbb    -0.0043    -2.300    -0.821    -0.767  0.8869 -0.4618  0.0145
              Bcc     0.0191    10.212     3.644     3.406  0.3808  0.7129 -0.5888
 
              Baa    -0.0139    -7.443    -2.656    -2.483  0.6193 -0.4001  0.6756
    10 H(1)   Bbb    -0.0061    -3.269    -1.167    -1.090  0.4086  0.8990  0.1578
              Bcc     0.0201    10.712     3.822     3.573 -0.6704  0.1784  0.7202
 
              Baa    -0.0024     0.175     0.062     0.058 -0.2878  0.9048 -0.3139
    11 O(17)  Bbb    -0.0012     0.087     0.031     0.029 -0.5896  0.0909  0.8026
              Bcc     0.0036    -0.262    -0.094    -0.087  0.7547  0.4160  0.5073
 
              Baa    -0.0013    -0.699    -0.249    -0.233 -0.4504  0.8922 -0.0335
    12 H(1)   Bbb    -0.0012    -0.651    -0.232    -0.217 -0.3980 -0.1671  0.9020
              Bcc     0.0025     1.350     0.482     0.450  0.7992  0.4196  0.4303
 
              Baa    -0.0142     1.028     0.367     0.343  0.7136  0.2085 -0.6688
    13 O(17)  Bbb    -0.0131     0.951     0.339     0.317 -0.4434  0.8735 -0.2008
              Bcc     0.0274    -1.980    -0.706    -0.660  0.5424  0.4398  0.7158
 
              Baa    -0.0041    -2.196    -0.784    -0.732  0.5298 -0.2384  0.8139
    14 H(1)   Bbb    -0.0034    -1.790    -0.639    -0.597  0.5264  0.8449 -0.0952
              Bcc     0.0075     3.986     1.422     1.330  0.6650 -0.4789 -0.5731
 
              Baa    -0.0891     6.449     2.301     2.151  0.7380  0.1692 -0.6533
    15 O(17)  Bbb    -0.0735     5.320     1.898     1.775  0.4554  0.5895  0.6671
              Bcc     0.1626   -11.769    -4.200    -3.926 -0.4980  0.7898 -0.3580
 
              Baa    -0.0013    -0.708    -0.252    -0.236  0.1284 -0.2024  0.9709
    16 H(1)   Bbb    -0.0011    -0.570    -0.203    -0.190  0.3701  0.9180  0.1424
              Bcc     0.0024     1.278     0.456     0.426  0.9201 -0.3410 -0.1928
 
              Baa    -0.0082    -1.104    -0.394    -0.368  0.4308  0.4672  0.7721
    17 C(13)  Bbb    -0.0027    -0.366    -0.130    -0.122  0.3155  0.7237 -0.6138
              Bcc     0.0109     1.469     0.524     0.490  0.8455 -0.5080 -0.1644
 
              Baa    -0.0145    -1.951    -0.696    -0.651  0.5100  0.6240  0.5921
    18 C(13)  Bbb     0.0027     0.356     0.127     0.119 -0.2465 -0.5534  0.7956
              Bcc     0.0119     1.596     0.569     0.532  0.8241 -0.5517 -0.1284
 
              Baa    -0.0033    -0.441    -0.157    -0.147  0.1712  0.8331  0.5260
    19 C(13)  Bbb    -0.0025    -0.330    -0.118    -0.110 -0.0944 -0.5175  0.8504
              Bcc     0.0058     0.772     0.275     0.257  0.9807 -0.1952 -0.0099
 
              Baa    -0.0074     0.533     0.190     0.178  0.6128  0.4798  0.6279
    20 O(17)  Bbb    -0.0024     0.172     0.061     0.057 -0.3522 -0.5455  0.7605
              Bcc     0.0097    -0.705    -0.251    -0.235  0.7074 -0.6872 -0.1653
 
              Baa    -0.0019    -1.015    -0.362    -0.339  0.2855  0.4764  0.8316
    21 H(1)   Bbb    -0.0015    -0.816    -0.291    -0.272 -0.2215  0.8770 -0.4264
              Bcc     0.0034     1.831     0.654     0.611  0.9324  0.0624 -0.3559
 
              Baa    -0.0016    -0.873    -0.311    -0.291  0.3397  0.3964  0.8529
    22 H(1)   Bbb    -0.0012    -0.660    -0.235    -0.220  0.5322  0.6667 -0.5218
              Bcc     0.0029     1.532     0.547     0.511  0.7755 -0.6312 -0.0155
 
              Baa    -0.0772    -2.979    -1.063    -0.994 -0.1788  0.9828  0.0468
    23 N(14)  Bbb    -0.0766    -2.955    -1.055    -0.986  0.4074  0.0307  0.9127
              Bcc     0.1539     5.935     2.118     1.980  0.8956  0.1823 -0.4059
 
              Baa    -0.0019    -1.006    -0.359    -0.335  0.0431  0.9841 -0.1721
    24 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307 -0.0922  0.1755  0.9802
              Bcc     0.0036     1.926     0.687     0.642  0.9948 -0.0264  0.0983
 
              Baa    -3.9274  -556.050  -198.412  -185.478  0.3755  0.3618  0.8533
    25 Cu(63) Bbb     0.8592   121.648    43.407    40.577 -0.3974  0.8946 -0.2044
              Bcc     3.0682   434.402   155.006   144.901  0.8373  0.2624 -0.4797
 
              Baa    -0.2396   -12.541    -4.475    -4.183  0.8231  0.2174 -0.5246
    26 Cl(35) Bbb    -0.2376   -12.436    -4.438    -4.148  0.4866  0.2062  0.8489
              Bcc     0.4772    24.977     8.912     8.331 -0.2928  0.9540 -0.0639
 
              Baa    -0.0138    -7.358    -2.626    -2.454 -0.4059  0.6647 -0.6273
    27 H(1)   Bbb    -0.0063    -3.338    -1.191    -1.114 -0.3668  0.5101  0.7779
              Bcc     0.0200    10.696     3.817     3.568  0.8371  0.5459  0.0368
 
              Baa    -0.0137    -7.324    -2.613    -2.443  0.0607  0.9092  0.4118
    28 H(1)   Bbb    -0.0060    -3.225    -1.151    -1.076  0.8800 -0.2435  0.4078
              Bcc     0.0198    10.549     3.764     3.519 -0.4711 -0.3377  0.8149
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Aug  1 07:42:11 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.42074072D+00 2.67950774D+00-4.40082141D-01
 Polarizability= 1.77289004D+02-3.27245857D+00 1.53694630D+02
                -8.15606806D+00-1.64222150D+00 1.36230879D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -13.1679    0.0057    0.0061    0.0068    5.3095   11.5498
 Low frequencies ---   37.3973   45.3342   55.8866
 Diagonal vibrational polarizability:
      384.7015381     347.6782330     473.4396670
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     35.1431                44.5130                55.4458
 Red. masses --      7.9269                 7.8797                 4.6768
 Frc consts  --      0.0058                 0.0092                 0.0085
 IR Inten    --     27.1003                 4.9856                14.8493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.12   0.04    -0.05   0.02   0.00     0.14  -0.21   0.12
     2   6     0.00   0.08   0.07    -0.05   0.01  -0.01    -0.02  -0.08   0.07
     3   1    -0.09   0.25   0.06    -0.08   0.06   0.03     0.10  -0.29   0.19
     4   1    -0.14   0.07  -0.06    -0.07   0.00  -0.05     0.27  -0.17   0.05
     5   1     0.01   0.07   0.08    -0.01  -0.01   0.02     0.17  -0.28   0.16
     6   6    -0.08   0.12   0.02    -0.11   0.04  -0.04    -0.07   0.01   0.01
     7   7     0.05  -0.08   0.04    -0.01  -0.05  -0.05     0.02   0.02  -0.01
     8   1     0.08   0.13   0.15    -0.04   0.03   0.04    -0.14  -0.12   0.12
     9   1     0.02  -0.14  -0.04    -0.02  -0.07  -0.07     0.09   0.05   0.01
    10   1     0.12  -0.12   0.11     0.04  -0.05  -0.02     0.03   0.04  -0.02
    11   8    -0.18   0.28   0.01    -0.15   0.09  -0.03    -0.09  -0.03   0.06
    12   1    -0.17   0.35   0.04    -0.14   0.09   0.01    -0.06  -0.12   0.13
    13   8    -0.08   0.00   0.00    -0.12   0.03  -0.08    -0.11   0.12  -0.07
    14   1     0.15   0.11   0.03     0.08  -0.17   0.05     0.14   0.07   0.03
    15   8     0.05  -0.08  -0.05     0.03   0.00   0.01    -0.10  -0.06  -0.12
    16   1     0.12   0.15   0.12     0.08   0.11   0.05     0.06   0.02   0.22
    17   6     0.10   0.07   0.06     0.04  -0.04  -0.01     0.06   0.03   0.07
    18   6     0.09   0.00  -0.01     0.09   0.05   0.10    -0.04  -0.03  -0.02
    19   6     0.09   0.12   0.13     0.01   0.08  -0.04     0.06   0.01   0.21
    20   8     0.12   0.01  -0.02     0.21   0.19   0.31    -0.06  -0.04   0.00
    21   1     0.09   0.16   0.17    -0.04   0.01  -0.11     0.12   0.05   0.26
    22   1     0.15   0.07   0.01     0.25   0.23   0.37    -0.01   0.00   0.09
    23   7     0.05   0.03   0.09    -0.05  -0.09  -0.17     0.06   0.03   0.06
    24   1     0.04   0.09   0.15    -0.02   0.19  -0.08    -0.01  -0.03   0.25
    25  29     0.04  -0.08   0.02    -0.02  -0.08  -0.10    -0.01   0.02  -0.07
    26  17    -0.14  -0.15  -0.19     0.11   0.00   0.17     0.07   0.05  -0.03
    27   1     0.00   0.03   0.15    -0.10   0.01  -0.27     0.02   0.00   0.12
    28   1     0.07   0.08   0.11    -0.07  -0.23  -0.22     0.14   0.07   0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     60.2002                97.9084               106.3172
 Red. masses --      4.5621                 5.6427                 5.1214
 Frc consts  --      0.0097                 0.0319                 0.0341
 IR Inten    --      7.1112                27.6724                15.5480
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15   0.24   0.03     0.01  -0.11  -0.01    -0.05  -0.05  -0.04
     2   6    -0.03   0.07  -0.04    -0.04  -0.03   0.01    -0.07  -0.01  -0.02
     3   1    -0.13   0.26   0.01     0.04  -0.18  -0.04    -0.04  -0.07  -0.06
     4   1    -0.26   0.22   0.17     0.09  -0.08  -0.01    -0.03  -0.04  -0.04
     5   1    -0.15   0.39  -0.03    -0.04  -0.14  -0.02    -0.09  -0.07  -0.05
     6   6    -0.02  -0.09   0.02     0.00  -0.03   0.03    -0.03   0.01  -0.01
     7   7    -0.03   0.04  -0.03    -0.07   0.04   0.03    -0.10   0.02   0.01
     8   1     0.08   0.10  -0.14    -0.11  -0.06   0.00    -0.10  -0.03  -0.03
     9   1    -0.08   0.04   0.01    -0.07   0.07   0.08    -0.12   0.03   0.06
    10   1    -0.01   0.08  -0.06    -0.10   0.07  -0.01    -0.12   0.04  -0.02
    11   8     0.01  -0.21   0.07    -0.03   0.15  -0.06     0.01  -0.05  -0.01
    12   1     0.00  -0.19   0.06    -0.06   0.27  -0.12     0.01  -0.10  -0.03
    13   8    -0.02  -0.09   0.01     0.04  -0.20   0.13    -0.04   0.07   0.00
    14   1     0.14   0.13  -0.02     0.11   0.00  -0.01    -0.21   0.12  -0.01
    15   8    -0.02  -0.08  -0.12     0.06   0.03   0.08    -0.04  -0.13  -0.09
    16   1     0.08   0.16   0.14     0.04   0.24   0.23    -0.07  -0.01  -0.39
    17   6     0.06   0.08   0.02    -0.02   0.04  -0.01    -0.05   0.05   0.00
    18   6     0.02  -0.01  -0.07     0.00   0.01  -0.02     0.02   0.00  -0.01
    19   6     0.04   0.13   0.14    -0.06   0.19   0.12    -0.03  -0.01  -0.21
    20   8     0.03  -0.01  -0.11    -0.02  -0.04  -0.14     0.14   0.10   0.05
    21   1     0.07   0.18   0.19    -0.06   0.18   0.11    -0.12   0.05  -0.18
    22   1     0.06   0.04  -0.07    -0.07  -0.06  -0.22     0.18   0.21   0.10
    23   7     0.01   0.04   0.04    -0.12  -0.04  -0.10     0.00   0.06   0.20
    24   1    -0.03   0.09   0.18    -0.19   0.26   0.12     0.14  -0.10  -0.21
    25  29    -0.01  -0.03  -0.03    -0.04  -0.03   0.03    -0.03  -0.03   0.08
    26  17     0.05   0.01   0.07     0.18   0.04  -0.07     0.15   0.02  -0.11
    27   1    -0.04   0.04   0.09    -0.17   0.07  -0.21     0.02  -0.05   0.34
    28   1     0.04   0.08   0.05    -0.22  -0.16  -0.13     0.02   0.24   0.27
                      7                      8                      9
                      A                      A                      A
 Frequencies --    120.6776               136.3736               158.6397
 Red. masses --      5.6465                 5.9048                 4.5924
 Frc consts  --      0.0484                 0.0647                 0.0681
 IR Inten    --     24.2457                 3.3736                24.1690
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.04  -0.04    -0.08   0.00   0.00     0.07  -0.02   0.04
     2   6     0.00   0.01   0.02    -0.04  -0.06  -0.03    -0.05   0.07   0.00
     3   1    -0.06   0.14  -0.03    -0.12   0.11   0.05     0.11  -0.24   0.00
     4   1    -0.12   0.00  -0.10    -0.16  -0.04  -0.06     0.23   0.06   0.16
     5   1    -0.02  -0.01  -0.01     0.01  -0.01   0.03    -0.04   0.03  -0.02
     6   6     0.01   0.09  -0.01    -0.11  -0.06  -0.05     0.01   0.07   0.02
     7   7     0.00  -0.06   0.04     0.02  -0.14  -0.08    -0.09   0.23   0.00
     8   1     0.04   0.04   0.06     0.02  -0.02   0.02    -0.16   0.01  -0.06
     9   1    -0.03  -0.09   0.00     0.07  -0.20  -0.20    -0.19   0.33   0.24
    10   1     0.01  -0.09   0.08     0.05  -0.25   0.03    -0.06   0.45  -0.19
    11   8     0.09  -0.14   0.05    -0.15  -0.08  -0.01     0.07   0.02   0.00
    12   1     0.13  -0.35   0.10    -0.13  -0.09   0.05     0.06  -0.01  -0.04
    13   8    -0.05   0.38  -0.10    -0.13  -0.03  -0.11     0.02   0.10   0.05
    14   1     0.10  -0.10  -0.01    -0.09   0.09   0.05    -0.03   0.01   0.03
    15   8     0.07   0.03   0.09     0.17   0.21   0.26     0.13  -0.02   0.15
    16   1     0.04   0.14   0.22    -0.03  -0.08  -0.12     0.02   0.02  -0.10
    17   6    -0.01  -0.03  -0.02     0.02   0.06   0.05     0.01  -0.01   0.04
    18   6     0.02  -0.01   0.00     0.05   0.08   0.08     0.07  -0.04   0.05
    19   6    -0.04   0.11   0.08     0.04  -0.04  -0.06     0.01   0.00  -0.03
    20   8     0.00  -0.05  -0.06    -0.07  -0.05  -0.10     0.08  -0.07  -0.07
    21   1    -0.04   0.06   0.03     0.03  -0.04  -0.06    -0.04   0.04  -0.02
    22   1    -0.05  -0.09  -0.13    -0.16  -0.16  -0.24     0.03  -0.07  -0.17
    23   7    -0.10  -0.09  -0.14     0.08   0.09   0.15     0.00  -0.02   0.10
    24   1    -0.16   0.21   0.06     0.14  -0.08  -0.06     0.06  -0.03  -0.03
    25  29     0.00  -0.04   0.06     0.01   0.00  -0.02    -0.05  -0.07  -0.09
    26  17     0.04  -0.03  -0.07     0.08   0.01   0.00    -0.06  -0.01   0.03
    27   1    -0.10   0.05  -0.32     0.05  -0.02   0.31    -0.05  -0.09   0.24
    28   1    -0.23  -0.26  -0.19     0.19   0.24   0.19     0.11   0.10   0.14
                     10                     11                     12
                      A                      A                      A
 Frequencies --    183.2433               209.5849               211.7265
 Red. masses --      4.8562                 6.8534                 5.9726
 Frc consts  --      0.0961                 0.1774                 0.1577
 IR Inten    --     17.6421                 2.1410                 5.8396
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.07   0.00    -0.17  -0.09  -0.09    -0.16  -0.08  -0.09
     2   6    -0.11   0.03  -0.10    -0.12  -0.02   0.08    -0.11  -0.04   0.03
     3   1     0.06  -0.31  -0.01    -0.13   0.03  -0.16    -0.20   0.17  -0.07
     4   1     0.21   0.02   0.13    -0.20  -0.12  -0.21    -0.26  -0.16  -0.34
     5   1    -0.06   0.00  -0.06    -0.22  -0.22  -0.05    -0.08  -0.27   0.01
     6   6    -0.10  -0.02  -0.07    -0.01   0.04   0.12    -0.06  -0.01   0.05
     7   7    -0.13   0.20  -0.09    -0.14   0.00   0.12    -0.08  -0.07   0.03
     8   1    -0.23  -0.04  -0.15    -0.14  -0.03   0.09    -0.10  -0.03   0.07
     9   1    -0.24   0.29   0.13    -0.18   0.02   0.17    -0.01  -0.11  -0.08
    10   1    -0.17   0.37  -0.26    -0.13   0.06   0.06    -0.10  -0.18   0.12
    11   8    -0.13  -0.07  -0.04     0.11   0.02   0.03     0.00  -0.02   0.00
    12   1    -0.12  -0.03  -0.02     0.08  -0.02  -0.08    -0.02  -0.02  -0.06
    13   8    -0.11  -0.04  -0.08     0.01   0.08   0.21    -0.04   0.00   0.13
    14   1     0.10  -0.04  -0.03     0.09   0.07  -0.05     0.18  -0.10  -0.03
    15   8     0.04   0.04  -0.03    -0.04   0.21  -0.10     0.14  -0.07  -0.02
    16   1     0.07  -0.02   0.09     0.03  -0.17   0.03     0.13  -0.08   0.00
    17   6     0.07  -0.01  -0.03     0.10   0.07  -0.05     0.13  -0.10  -0.02
    18   6     0.04   0.01  -0.03    -0.02   0.13  -0.06     0.14  -0.09  -0.02
    19   6     0.07  -0.01   0.00     0.13  -0.09  -0.01     0.13  -0.09   0.04
    20   8     0.00   0.00  -0.01    -0.15   0.08   0.01     0.17  -0.08  -0.03
    21   1     0.10  -0.06  -0.04     0.25  -0.14  -0.01     0.16  -0.04   0.09
    22   1     0.01  -0.03   0.00    -0.11   0.00   0.08     0.16  -0.07  -0.06
    23   7     0.05  -0.02  -0.08     0.13   0.09  -0.08     0.08  -0.11  -0.06
    24   1     0.03   0.05  -0.02     0.16  -0.10  -0.01     0.11  -0.15   0.07
    25  29     0.09   0.03   0.11     0.00  -0.04  -0.05    -0.04   0.09   0.01
    26  17    -0.03  -0.07   0.03     0.06  -0.15   0.02    -0.07   0.16  -0.02
    27   1     0.09   0.05  -0.21     0.10   0.07  -0.03     0.09  -0.08  -0.11
    28   1    -0.06  -0.13  -0.11     0.17   0.12  -0.07     0.08  -0.16  -0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    237.5331               240.6980               298.9311
 Red. masses --      1.3616                 1.2443                 3.8821
 Frc consts  --      0.0453                 0.0425                 0.2044
 IR Inten    --      7.5107                 2.2667                32.8941
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.09    -0.01   0.00   0.01    -0.10  -0.05  -0.03
     2   6    -0.01  -0.06   0.01    -0.01  -0.01   0.00    -0.07  -0.03   0.03
     3   1     0.15  -0.40  -0.13     0.02  -0.07  -0.03    -0.03  -0.10  -0.13
     4   1     0.10   0.15   0.61     0.00   0.02   0.10    -0.08  -0.04   0.04
     5   1    -0.37   0.38  -0.16    -0.08   0.06  -0.03    -0.22  -0.04  -0.07
     6   6     0.00  -0.02  -0.01     0.00   0.00   0.00    -0.05   0.00   0.04
     7   7     0.00  -0.06   0.00     0.00  -0.02   0.00    -0.02  -0.02  -0.02
     8   1     0.01  -0.05  -0.02     0.00  -0.01   0.00    -0.08  -0.03   0.05
     9   1     0.02  -0.07  -0.03     0.01  -0.02  -0.01     0.00  -0.03  -0.04
    10   1    -0.01  -0.09   0.03     0.00  -0.03   0.01     0.00  -0.04   0.00
    11   8     0.02   0.04  -0.06     0.01   0.01  -0.01     0.02  -0.01  -0.02
    12   1     0.03  -0.04  -0.07     0.01  -0.01  -0.02     0.00  -0.03  -0.07
    13   8    -0.01   0.04   0.01     0.00   0.01   0.01    -0.04   0.02   0.10
    14   1     0.02   0.00  -0.02     0.01  -0.02   0.05    -0.06  -0.04   0.07
    15   8     0.01   0.01  -0.01    -0.01  -0.02  -0.02    -0.05  -0.05   0.03
    16   1     0.00  -0.02  -0.08     0.05  -0.01   0.46     0.06   0.35  -0.46
    17   6     0.01  -0.01  -0.01     0.03   0.00   0.03    -0.03  -0.02   0.05
    18   6     0.01   0.00  -0.01     0.02  -0.01   0.02    -0.02  -0.05   0.06
    19   6     0.02  -0.03   0.02     0.02   0.06  -0.06    -0.08   0.19  -0.09
    20   8     0.01   0.01   0.00    -0.03  -0.05   0.01    -0.08  -0.09   0.05
    21   1     0.03   0.05   0.09     0.05  -0.36  -0.43    -0.37   0.48   0.08
    22   1     0.01   0.00  -0.01    -0.01  -0.06   0.05    -0.04  -0.09   0.11
    23   7     0.01  -0.01  -0.02     0.02   0.00   0.03    -0.02  -0.01   0.03
    24   1     0.03  -0.13   0.06    -0.04   0.57  -0.28     0.01  -0.04  -0.01
    25  29    -0.01   0.01   0.00     0.00   0.00   0.00     0.14   0.01  -0.05
    26  17     0.00   0.01  -0.01    -0.01   0.01   0.00    -0.02   0.03   0.00
    27   1     0.01   0.00  -0.03     0.01   0.00   0.04     0.00   0.00  -0.01
    28   1     0.01  -0.01  -0.02     0.03   0.00   0.03    -0.03  -0.05   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    300.8280               310.3239               318.3497
 Red. masses --     21.9154                 3.3781                 2.1728
 Frc consts  --      1.1685                 0.1917                 0.1297
 IR Inten    --    109.2886                12.3827                10.0075
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.05   0.03   0.00    -0.02   0.03   0.20
     2   6    -0.03   0.03   0.00     0.05   0.01  -0.01    -0.04  -0.07  -0.01
     3   1     0.00  -0.03   0.01     0.03   0.04   0.04    -0.26   0.33   0.51
     4   1     0.03   0.02   0.01     0.05   0.02  -0.01    -0.19  -0.07  -0.07
     5   1    -0.01   0.00   0.01     0.10   0.03   0.02     0.44  -0.03   0.38
     6   6    -0.02   0.03   0.01     0.03   0.00  -0.02    -0.01  -0.04  -0.03
     7   7     0.00   0.02  -0.05     0.01   0.01   0.02    -0.02   0.01  -0.06
     8   1    -0.04   0.02   0.02     0.05   0.02  -0.03    -0.06  -0.08  -0.05
     9   1     0.18  -0.05  -0.25     0.00   0.01   0.03    -0.01   0.04  -0.01
    10   1    -0.04  -0.18   0.12    -0.01   0.01   0.01    -0.03   0.04  -0.09
    11   8     0.01  -0.01   0.00    -0.01   0.01   0.02     0.08   0.02  -0.16
    12   1     0.00   0.00  -0.02     0.00   0.02   0.05     0.07  -0.13  -0.21
    13   8    -0.01   0.02   0.04     0.02  -0.02  -0.06    -0.01   0.03   0.04
    14   1    -0.08  -0.10   0.07     0.14  -0.05   0.05     0.01   0.00   0.00
    15   8     0.04  -0.17   0.10     0.02   0.07  -0.08     0.00   0.00   0.00
    16   1     0.03   0.20  -0.01     0.19   0.25  -0.54     0.01   0.01  -0.02
    17   6    -0.07  -0.09   0.06     0.14  -0.01   0.03     0.00   0.00   0.00
    18   6     0.02  -0.12   0.07     0.06  -0.01   0.02     0.00   0.00   0.00
    19   6    -0.12   0.09   0.00     0.13   0.14  -0.12     0.01   0.00   0.00
    20   8     0.17  -0.09  -0.04    -0.13  -0.12   0.08    -0.01   0.00   0.00
    21   1    -0.26   0.14  -0.01    -0.13   0.42   0.04     0.00   0.02   0.00
    22   1     0.13   0.03  -0.14    -0.04  -0.20   0.23     0.00   0.00   0.01
    23   7    -0.03  -0.07   0.06     0.03  -0.07  -0.01     0.00   0.00  -0.01
    24   1    -0.15   0.14  -0.02     0.28  -0.12  -0.04     0.01  -0.01   0.00
    25  29    -0.09   0.37  -0.08    -0.09   0.00   0.03     0.00   0.00   0.01
    26  17     0.16  -0.50   0.05     0.01  -0.01   0.00     0.00  -0.01   0.00
    27   1     0.02  -0.11   0.06    -0.01  -0.03  -0.03     0.01   0.01  -0.02
    28   1     0.05  -0.06   0.05     0.04  -0.11  -0.02    -0.01  -0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    367.2861               384.8756               513.9712
 Red. masses --      2.8863                 2.8107                 2.6467
 Frc consts  --      0.2294                 0.2453                 0.4119
 IR Inten    --     19.5375                23.7953                14.3651
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13   0.02   0.01    -0.01   0.00   0.00     0.00   0.00   0.03
     2   6    -0.09   0.20  -0.05     0.01  -0.01   0.00    -0.03   0.01  -0.04
     3   1     0.12  -0.23   0.06     0.00   0.01  -0.01    -0.06  -0.05   0.13
     4   1     0.41   0.13  -0.02    -0.03  -0.01   0.00     0.05   0.02   0.04
     5   1     0.11  -0.07   0.04    -0.01   0.01  -0.01     0.10   0.03   0.05
     6   6    -0.09   0.12  -0.01     0.01  -0.01   0.00     0.04   0.02  -0.01
     7   7     0.03  -0.07  -0.12     0.00   0.00   0.00    -0.08  -0.04   0.00
     8   1    -0.09   0.22   0.12     0.01  -0.01  -0.01    -0.04   0.00  -0.05
     9   1     0.07  -0.25  -0.47     0.01   0.01   0.02    -0.09  -0.08  -0.08
    10   1     0.13  -0.34   0.16     0.00   0.01  -0.01    -0.10  -0.11   0.06
    11   8     0.05  -0.09  -0.02    -0.01   0.01   0.01     0.00   0.01   0.05
    12   1    -0.03   0.10  -0.20     0.00   0.00   0.02     0.00   0.10   0.09
    13   8    -0.04  -0.02   0.15     0.00   0.00  -0.01     0.05   0.00  -0.03
    14   1     0.01   0.00   0.01     0.01  -0.06   0.27     0.03  -0.20   0.02
    15   8    -0.01   0.00  -0.01    -0.09  -0.12   0.06    -0.09   0.01   0.07
    16   1     0.00  -0.02  -0.02    -0.06  -0.15  -0.23     0.25   0.23  -0.01
    17   6     0.01   0.01   0.01     0.04   0.09   0.19     0.02  -0.14  -0.01
    18   6     0.00   0.01   0.00    -0.01   0.07   0.14    -0.09   0.03   0.03
    19   6     0.02  -0.01   0.00     0.10  -0.06  -0.05    -0.01   0.05  -0.01
    20   8    -0.01   0.00   0.00     0.00   0.01  -0.13     0.01   0.09  -0.11
    21   1     0.02  -0.01  -0.01     0.03  -0.10  -0.10    -0.22   0.13   0.00
    22   1     0.00   0.01   0.02     0.11   0.29   0.01     0.12   0.44   0.02
    23   7     0.00   0.00  -0.01    -0.01   0.06  -0.09     0.17  -0.09  -0.03
    24   1     0.04  -0.02  -0.01     0.39  -0.12  -0.10    -0.13   0.14  -0.02
    25  29    -0.01  -0.02   0.01     0.00   0.00  -0.01     0.00  -0.01   0.01
    26  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    27   1    -0.01   0.03  -0.04    -0.05   0.30  -0.39     0.20  -0.26   0.17
    28   1    -0.03  -0.02  -0.02    -0.17  -0.29  -0.21     0.40   0.09   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    520.1314               540.6081               547.3023
 Red. masses --      3.3786                 3.4403                 2.7904
 Frc consts  --      0.5385                 0.5924                 0.4925
 IR Inten    --      6.9459                38.5575                90.1389
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.03  -0.06     0.03   0.02   0.06     0.01   0.00  -0.02
     2   6     0.08   0.04   0.13    -0.05   0.09   0.03     0.02  -0.02  -0.01
     3   1     0.19   0.12  -0.28    -0.03  -0.10   0.17     0.03   0.03  -0.06
     4   1     0.01   0.00  -0.13     0.17   0.07   0.01    -0.03  -0.01  -0.02
     5   1    -0.17  -0.11  -0.08     0.14  -0.03   0.11    -0.03   0.00  -0.04
     6   6    -0.13  -0.03  -0.01     0.01   0.07  -0.07    -0.01  -0.02   0.01
     7   7     0.15   0.05   0.16    -0.16  -0.09   0.25     0.05   0.02  -0.05
     8   1     0.13   0.08   0.22    -0.02   0.12   0.11     0.02  -0.02  -0.03
     9   1     0.10   0.13   0.31    -0.31  -0.16   0.20     0.06   0.05   0.00
    10   1     0.16   0.21   0.02    -0.20  -0.11   0.25     0.07   0.06  -0.08
    11   8     0.03  -0.07  -0.20     0.05  -0.07  -0.05    -0.02   0.02   0.00
    12   1    -0.03  -0.23  -0.40    -0.08   0.42  -0.28     0.03  -0.19   0.08
    13   8    -0.14  -0.04   0.02     0.01  -0.07  -0.15    -0.01   0.02   0.04
    14   1     0.01  -0.09   0.02    -0.03   0.06  -0.01    -0.01   0.06  -0.07
    15   8    -0.04   0.01   0.02     0.02  -0.05   0.02    -0.02  -0.12   0.08
    16   1     0.09   0.08  -0.01    -0.06  -0.02   0.00     0.06   0.10   0.00
    17   6     0.01  -0.05   0.01    -0.02   0.04   0.00    -0.01   0.02  -0.06
    18   6    -0.03   0.02   0.02     0.02  -0.03   0.00    -0.05  -0.05  -0.01
    19   6     0.00   0.02   0.00    -0.02   0.00   0.00    -0.02   0.04  -0.02
    20   8     0.00   0.04  -0.05     0.02  -0.04   0.05     0.01   0.00   0.09
    21   1    -0.08   0.04  -0.01     0.00   0.00   0.01    -0.06   0.10   0.02
    22   1     0.07   0.21   0.05    -0.13  -0.25  -0.16    -0.36  -0.45  -0.48
    23   7     0.05  -0.05  -0.01     0.03   0.09  -0.04     0.19   0.17  -0.11
    24   1    -0.03   0.05  -0.01    -0.02  -0.02   0.01    -0.09   0.04   0.00
    25  29    -0.01   0.00   0.01     0.02   0.01  -0.02    -0.04  -0.01   0.02
    26  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    27   1     0.03  -0.13   0.11     0.06   0.12  -0.09     0.30   0.13  -0.16
    28   1     0.18   0.05   0.02     0.01   0.03  -0.06     0.19   0.11  -0.13
                     25                     26                     27
                      A                      A                      A
 Frequencies --    564.2529               566.1114               627.2264
 Red. masses --      1.2548                 1.5500                 3.3953
 Frc consts  --      0.2354                 0.2927                 0.7870
 IR Inten    --    132.5017                97.0065                22.3877
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.02   0.02     0.00   0.00   0.00     0.16   0.10  -0.08
     2   6     0.01  -0.05   0.02     0.00  -0.01   0.00     0.11  -0.08  -0.13
     3   1    -0.01   0.04  -0.04     0.00   0.01  -0.01     0.09   0.07   0.04
     4   1    -0.13  -0.05   0.03    -0.02  -0.01   0.00     0.15   0.10  -0.04
     5   1    -0.07   0.02   0.00    -0.01   0.01   0.00     0.30   0.18  -0.07
     6   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.03  -0.13   0.00
     7   7     0.06   0.03  -0.05     0.01   0.00  -0.01    -0.07  -0.11   0.06
     8   1    -0.02  -0.05   0.05     0.00  -0.01   0.00     0.22  -0.05  -0.27
     9   1     0.10   0.07   0.01     0.00   0.02   0.02    -0.32  -0.02   0.35
    10   1     0.08   0.08  -0.09     0.02   0.04  -0.04    -0.20   0.12  -0.20
    11   8     0.02  -0.06   0.03     0.00  -0.01   0.00    -0.12  -0.03  -0.01
    12   1    -0.19   0.87  -0.32    -0.03   0.13  -0.04    -0.17   0.37  -0.05
    13   8     0.00   0.03  -0.01     0.00   0.01   0.00    -0.03   0.12   0.18
    14   1     0.01  -0.01   0.00    -0.08   0.02  -0.04    -0.03  -0.04   0.06
    15   8    -0.01   0.00   0.00     0.06  -0.01   0.02     0.00   0.03  -0.04
    16   1     0.02   0.01   0.00    -0.04   0.01   0.04    -0.03   0.00  -0.01
    17   6     0.01   0.00   0.00    -0.04   0.02  -0.05    -0.01  -0.01   0.04
    18   6    -0.01   0.00   0.00     0.04  -0.02   0.00     0.02   0.01   0.02
    19   6     0.01   0.00   0.00    -0.07  -0.01   0.01    -0.04  -0.01   0.00
    20   8     0.00   0.02   0.00    -0.03  -0.09  -0.01     0.02  -0.01  -0.01
    21   1     0.00   0.01  -0.01     0.00   0.01   0.05    -0.07  -0.01   0.00
    22   1    -0.06  -0.05  -0.10     0.44   0.37   0.73    -0.02  -0.03  -0.08
    23   7     0.00  -0.01   0.00     0.06   0.10  -0.04     0.01   0.00   0.01
    24   1     0.01   0.01   0.00    -0.15  -0.01   0.04    -0.02   0.00   0.00
    25  29    -0.01   0.00   0.01    -0.01   0.00   0.01     0.01   0.01  -0.01
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00  -0.01   0.01     0.13   0.09  -0.08     0.02   0.02  -0.03
    28   1     0.00  -0.01   0.00     0.04   0.07  -0.05     0.02  -0.05  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    635.5355               674.4214               706.9507
 Red. masses --      2.9065                 1.7103                 1.5189
 Frc consts  --      0.6917                 0.4583                 0.4473
 IR Inten    --     29.6295                45.7246                69.2500
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02  -0.01     0.01   0.01   0.00     0.03   0.02  -0.01
     2   6     0.02  -0.01  -0.03     0.01   0.00   0.00     0.03  -0.02   0.00
     3   1     0.01   0.01   0.01     0.01   0.00   0.00     0.05   0.06  -0.05
     4   1     0.02   0.02  -0.01     0.02   0.01  -0.01    -0.01   0.00  -0.04
     5   1     0.05   0.03  -0.01     0.02   0.01   0.00    -0.01  -0.02  -0.01
     6   6     0.00  -0.03   0.00    -0.01  -0.01   0.00     0.01  -0.11   0.04
     7   7    -0.02  -0.01   0.02    -0.01  -0.01   0.01    -0.04   0.13   0.05
     8   1     0.03  -0.01  -0.06     0.02   0.00   0.00     0.01  -0.05  -0.16
     9   1    -0.02  -0.02   0.01    -0.02   0.00   0.04     0.38  -0.04  -0.48
    10   1    -0.08  -0.04   0.03     0.00   0.02  -0.01    -0.30  -0.45   0.48
    11   8    -0.02  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.02
    12   1    -0.03   0.07  -0.01    -0.01   0.01  -0.01    -0.05   0.11  -0.08
    13   8     0.00   0.02   0.03     0.00   0.00   0.00    -0.02   0.03  -0.01
    14   1     0.16   0.14  -0.19     0.06   0.11  -0.15    -0.01   0.00   0.01
    15   8     0.00  -0.14   0.15     0.00  -0.01   0.07     0.00   0.01   0.00
    16   1     0.07  -0.05   0.01     0.13   0.06   0.02    -0.01   0.00   0.00
    17   6     0.05   0.07  -0.13     0.03  -0.02  -0.07     0.00   0.00   0.00
    18   6    -0.08  -0.01  -0.07    -0.08  -0.04  -0.09     0.01   0.00   0.00
    19   6     0.17   0.03  -0.02     0.06   0.02  -0.01    -0.01   0.00   0.00
    20   8    -0.08   0.03   0.04    -0.02   0.04   0.01     0.00   0.00   0.00
    21   1     0.32  -0.01  -0.01     0.04   0.03  -0.01    -0.01   0.00   0.00
    22   1     0.06   0.10   0.26     0.04   0.13   0.10     0.00  -0.01   0.00
    23   7    -0.12  -0.02  -0.07     0.04  -0.01   0.14     0.01   0.01   0.00
    24   1     0.17  -0.01   0.00     0.00   0.04  -0.01    -0.02   0.00   0.00
    25  29     0.01   0.01   0.00     0.00   0.00  -0.02     0.00  -0.01   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.36  -0.22   0.41     0.30   0.23  -0.42     0.02   0.02  -0.03
    28   1     0.18   0.38   0.05    -0.62  -0.37   0.08    -0.02  -0.02   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    785.8521               790.2114               859.2689
 Red. masses --      4.3867                 4.2226                 3.0487
 Frc consts  --      1.5961                 1.5535                 1.3263
 IR Inten    --      3.1624                 4.4194                 6.9712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.06  -0.02     0.01   0.01   0.00     0.12   0.03  -0.06
     2   6    -0.07   0.08   0.04    -0.01   0.01   0.01     0.08  -0.16  -0.02
     3   1     0.10  -0.10  -0.08     0.01  -0.01  -0.01     0.11   0.34  -0.06
     4   1     0.32   0.14  -0.24     0.04   0.02  -0.03    -0.28  -0.09   0.19
     5   1    -0.03  -0.25   0.07     0.00  -0.03   0.01     0.22   0.43  -0.18
     6   6     0.01  -0.26   0.28     0.00  -0.03   0.03    -0.11   0.19   0.07
     7   7    -0.04  -0.08  -0.10    -0.01  -0.01  -0.01    -0.08   0.00  -0.04
     8   1     0.13   0.11  -0.30     0.02   0.01  -0.03    -0.16  -0.24   0.15
     9   1    -0.29  -0.07   0.04    -0.04  -0.01   0.02     0.07   0.05  -0.03
    10   1     0.21   0.13  -0.20     0.03   0.03  -0.03    -0.31  -0.09  -0.06
    11   8     0.16   0.12   0.05     0.02   0.01   0.01     0.13   0.03   0.08
    12   1     0.03   0.12  -0.34     0.00   0.01  -0.04     0.05  -0.14  -0.21
    13   8    -0.15   0.01  -0.14    -0.02   0.00  -0.02    -0.13  -0.09  -0.03
    14   1     0.02   0.02   0.00    -0.24  -0.26   0.04    -0.04  -0.02  -0.01
    15   8    -0.01   0.02   0.00     0.05  -0.19  -0.02    -0.02   0.01   0.00
    16   1     0.01   0.00  -0.02    -0.02  -0.02   0.19     0.04   0.01   0.03
    17   6     0.00   0.00   0.01     0.02  -0.01  -0.14     0.00   0.00  -0.03
    18   6    -0.02  -0.03  -0.01     0.21   0.29   0.15     0.00   0.00   0.03
    19   6     0.01   0.00   0.00    -0.06  -0.01  -0.03     0.02   0.00  -0.01
    20   8     0.02  -0.01   0.00    -0.16   0.08  -0.04     0.02  -0.02   0.00
    21   1    -0.02  -0.01  -0.02     0.26   0.11   0.19     0.07   0.02   0.03
    22   1     0.02   0.03  -0.01    -0.16  -0.28   0.03     0.00   0.02  -0.03
    23   7    -0.01   0.01  -0.01     0.04  -0.09   0.06    -0.01   0.01   0.00
    24   1     0.05   0.01  -0.01    -0.42  -0.14   0.13    -0.04  -0.01   0.02
    25  29     0.00   0.01   0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03   0.00   0.02     0.20  -0.10  -0.06     0.00   0.00   0.00
    28   1     0.04   0.02  -0.01    -0.24  -0.05   0.12    -0.03   0.03   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    863.6438               982.5628               984.2408
 Red. masses --      3.2168                 2.1270                 2.1302
 Frc consts  --      1.4136                 1.2099                 1.2158
 IR Inten    --      6.1806                13.4189                22.7496
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.01     0.12   0.06   0.06     0.05   0.02   0.02
     2   6    -0.01   0.02   0.01    -0.01   0.00   0.16    -0.01   0.00   0.06
     3   1    -0.01  -0.05   0.00     0.39   0.42  -0.38     0.15   0.17  -0.14
     4   1     0.04   0.01  -0.03    -0.17  -0.08  -0.12    -0.07  -0.03  -0.05
     5   1    -0.04  -0.07   0.03    -0.33  -0.12  -0.02    -0.13  -0.04  -0.01
     6   6     0.02  -0.03  -0.01     0.04  -0.03  -0.03     0.02  -0.01  -0.01
     7   7     0.01   0.00   0.00    -0.12  -0.03  -0.09    -0.05  -0.01  -0.03
     8   1     0.03   0.04  -0.02    -0.20  -0.07   0.24    -0.08  -0.03   0.09
     9   1     0.00  -0.01   0.00    -0.12  -0.03  -0.09    -0.05  -0.01  -0.04
    10   1     0.05   0.01   0.01     0.04   0.02  -0.08     0.01   0.00  -0.02
    11   8    -0.02  -0.01  -0.01    -0.05  -0.02  -0.04    -0.02  -0.01  -0.01
    12   1    -0.01   0.02   0.04    -0.01   0.02   0.08     0.00   0.01   0.03
    13   8     0.02   0.01   0.01     0.07   0.02   0.00     0.03   0.01   0.00
    14   1    -0.28  -0.11  -0.07     0.10   0.06  -0.04    -0.23  -0.17   0.11
    15   8    -0.15   0.09  -0.02    -0.02   0.01   0.01     0.06  -0.02  -0.02
    16   1     0.28   0.07   0.20    -0.25  -0.10  -0.02     0.63   0.27   0.04
    17   6    -0.02  -0.04  -0.17     0.02   0.05  -0.02    -0.04  -0.14   0.06
    18   6     0.00  -0.02   0.22    -0.01  -0.01   0.02     0.02   0.02  -0.05
    19   6     0.14   0.02  -0.05    -0.04   0.03   0.00     0.11  -0.09   0.01
    20   8     0.11  -0.14  -0.01     0.02  -0.02   0.00    -0.04   0.05  -0.01
    21   1     0.46   0.16   0.18     0.13  -0.05  -0.02    -0.35   0.11   0.04
    22   1     0.01   0.19  -0.24     0.01   0.03  -0.02    -0.02  -0.10   0.05
    23   7    -0.06   0.08   0.01     0.04  -0.05   0.00    -0.10   0.12   0.00
    24   1    -0.29  -0.09   0.12     0.06  -0.06   0.01    -0.15   0.17  -0.04
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04   0.01   0.01     0.02  -0.05   0.01    -0.06   0.11  -0.01
    28   1    -0.26   0.19   0.08    -0.01  -0.02   0.02     0.05   0.08  -0.04
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1071.7257              1075.8486              1113.9505
 Red. masses --      1.4600                 1.4363                 1.5536
 Frc consts  --      0.9880                 0.9795                 1.1358
 IR Inten    --      3.0666                 2.7189                48.6574
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.04   0.08     0.00   0.00   0.00     0.00   0.07  -0.08
     2   6     0.12  -0.04   0.00     0.00   0.00   0.00    -0.06  -0.07   0.09
     3   1     0.09  -0.18  -0.11    -0.01   0.00   0.01    -0.12  -0.18   0.13
     4   1     0.24   0.11  -0.25     0.00   0.00   0.01     0.30   0.20  -0.04
     5   1    -0.27  -0.44   0.20     0.01   0.01   0.00     0.24   0.05   0.01
     6   6    -0.03   0.07  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
     7   7    -0.04  -0.01  -0.05     0.00   0.00   0.00    -0.06  -0.02  -0.01
     8   1     0.47   0.12  -0.11    -0.01   0.00   0.00     0.07   0.01   0.21
     9   1     0.10   0.10   0.06     0.01   0.00   0.00     0.51   0.16   0.00
    10   1    -0.41  -0.08  -0.14     0.01   0.00   0.00     0.18   0.15  -0.07
    11   8     0.02   0.00   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
    12   1     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.02   0.04
    13   8    -0.01  -0.02   0.01     0.00   0.00   0.00     0.02   0.00  -0.01
    14   1     0.01   0.00   0.00     0.46  -0.04  -0.18     0.00   0.14  -0.03
    15   8     0.00   0.00   0.00    -0.02  -0.01   0.00    -0.01   0.00   0.01
    16   1     0.00   0.00  -0.01    -0.04   0.02  -0.23     0.15   0.07   0.03
    17   6     0.00   0.00   0.00     0.06  -0.05  -0.09     0.07   0.05   0.00
    18   6     0.00   0.00   0.00     0.03   0.05   0.07     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.04  -0.03   0.09    -0.04  -0.06  -0.02
    20   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.01  -0.01   0.00
    21   1    -0.02   0.00   0.00    -0.47  -0.17  -0.17    -0.15   0.06   0.05
    22   1     0.00   0.00   0.00    -0.01   0.02  -0.04     0.00   0.02  -0.02
    23   7     0.00   0.00   0.00    -0.03   0.05  -0.01     0.03  -0.01  -0.01
    24   1     0.00   0.01   0.00     0.35   0.16  -0.10    -0.24   0.03  -0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.11  -0.08   0.06    -0.34   0.12   0.11
    28   1    -0.01   0.01   0.00    -0.33   0.28   0.13    -0.13  -0.04   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1114.2288              1187.4697              1189.0746
 Red. masses --      1.5640                 2.6654                 2.7951
 Frc consts  --      1.1440                 2.2144                 2.3284
 IR Inten    --    165.5027               156.4783               115.3106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.05   0.05    -0.01  -0.02  -0.01    -0.05  -0.15  -0.03
     2   6     0.04   0.05  -0.06     0.03   0.02   0.01     0.24   0.16   0.09
     3   1     0.08   0.13  -0.09    -0.03  -0.01   0.03    -0.23  -0.04   0.22
     4   1    -0.20  -0.14   0.03    -0.03  -0.02   0.05    -0.27  -0.18   0.36
     5   1    -0.16  -0.03  -0.01     0.03   0.03  -0.01     0.22   0.24  -0.09
     6   6    -0.01   0.00   0.00     0.00   0.00   0.01     0.01  -0.02   0.05
     7   7     0.04   0.01   0.01    -0.02   0.00  -0.01    -0.15  -0.01  -0.07
     8   1    -0.06  -0.01  -0.14     0.05   0.03   0.02     0.42   0.26   0.15
     9   1    -0.35  -0.11   0.01     0.01   0.00  -0.03     0.05  -0.01  -0.19
    10   1    -0.12  -0.10   0.04     0.02   0.01  -0.01     0.19   0.13  -0.07
    11   8     0.01   0.01   0.01     0.00   0.00  -0.01    -0.03  -0.02  -0.05
    12   1     0.00  -0.01  -0.03     0.00   0.00  -0.01    -0.03  -0.01  -0.06
    13   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    14   1     0.01   0.21  -0.06     0.43  -0.14  -0.02    -0.06   0.01   0.01
    15   8    -0.02   0.00   0.01    -0.01   0.00   0.02     0.00   0.00   0.00
    16   1     0.22   0.10   0.04    -0.23  -0.10   0.10     0.03   0.01  -0.01
    17   6     0.12   0.07   0.00     0.25  -0.13   0.02    -0.03   0.02   0.00
    18   6    -0.01   0.00   0.01    -0.01  -0.04   0.00     0.00   0.00   0.00
    19   6    -0.06  -0.09  -0.03    -0.11   0.02  -0.08     0.01   0.00   0.01
    20   8     0.01  -0.02   0.01    -0.02   0.04  -0.01     0.00   0.00   0.00
    21   1    -0.23   0.08   0.07     0.26   0.01   0.04    -0.03   0.00   0.00
    22   1    -0.01   0.06  -0.04    -0.05   0.14  -0.07     0.02  -0.05   0.03
    23   7     0.05  -0.02  -0.01    -0.13   0.12   0.06     0.02  -0.01  -0.01
    24   1    -0.35   0.05  -0.02    -0.32  -0.22   0.07     0.04   0.03  -0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.49   0.19   0.16     0.14   0.15  -0.20    -0.02  -0.02   0.03
    28   1    -0.19  -0.07   0.01     0.46  -0.05  -0.11    -0.06   0.01   0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1230.8721              1243.4097              1247.2382
 Red. masses --      1.2816                 1.2062                 1.3616
 Frc consts  --      1.1440                 1.0987                 1.2479
 IR Inten    --     74.7258                76.8273               192.6419
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.03  -0.05     0.00   0.00   0.00
     3   1     0.01   0.00  -0.01     0.11   0.03  -0.12     0.00   0.00   0.00
     4   1     0.00   0.00  -0.01    -0.02  -0.03  -0.09     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.08  -0.08   0.05     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.01   0.05  -0.01     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.06  -0.01   0.05    -0.01   0.00   0.00
     8   1    -0.01  -0.01  -0.02     0.01  -0.12  -0.50     0.01   0.00  -0.01
     9   1     0.00   0.00   0.00     0.15  -0.07  -0.20     0.01   0.00  -0.01
    10   1     0.01   0.00   0.00     0.67   0.23   0.12     0.02   0.01   0.00
    11   8     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.09  -0.12  -0.25    -0.01  -0.01  -0.02
    13   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    14   1     0.02  -0.40   0.25     0.01   0.01  -0.01    -0.09  -0.05   0.04
    15   8     0.00   0.01   0.01     0.00   0.00   0.00     0.09  -0.02  -0.04
    16   1    -0.17  -0.09   0.09     0.01   0.00   0.00    -0.06  -0.01  -0.02
    17   6     0.03  -0.06   0.07     0.00   0.00   0.00    -0.01  -0.03   0.02
    18   6    -0.03  -0.03  -0.04     0.00   0.00   0.00     0.01  -0.05   0.02
    19   6    -0.01   0.04  -0.03     0.00   0.00   0.00     0.00   0.03   0.01
    20   8     0.01   0.03  -0.02     0.00   0.00   0.00    -0.07   0.00   0.04
    21   1     0.17   0.03   0.02    -0.01   0.00   0.00     0.11  -0.04  -0.02
    22   1     0.08  -0.27   0.16     0.01  -0.02   0.01    -0.26   0.78  -0.42
    23   7     0.05   0.04  -0.05     0.00   0.00   0.00     0.03   0.01  -0.02
    24   1    -0.05  -0.13   0.05     0.00   0.00   0.00     0.07  -0.04   0.02
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.14  -0.06   0.23     0.01   0.00  -0.01    -0.14   0.02   0.11
    28   1    -0.60   0.31   0.16     0.02  -0.01   0.00    -0.21   0.07   0.04
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1260.6676              1299.7617              1310.9202
 Red. masses --      1.4211                 1.4829                 1.4770
 Frc consts  --      1.3307                 1.4760                 1.4955
 IR Inten    --     98.4215                80.8120                52.4265
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.02     0.04  -0.05   0.05     0.00   0.00   0.00
     2   6     0.00   0.02  -0.04    -0.08   0.07  -0.11     0.00   0.00   0.00
     3   1     0.03   0.07  -0.01     0.12   0.20  -0.10     0.00   0.00   0.00
     4   1    -0.10  -0.07  -0.02    -0.19  -0.14   0.01     0.00   0.00   0.00
     5   1    -0.14  -0.02  -0.03    -0.13   0.08  -0.06     0.00   0.00   0.00
     6   6    -0.03  -0.04  -0.08     0.00  -0.05  -0.01     0.00   0.00   0.00
     7   7    -0.03  -0.01   0.03    -0.01  -0.05   0.03     0.00   0.00   0.00
     8   1     0.06   0.05  -0.02     0.18   0.27   0.20     0.00   0.00   0.00
     9   1     0.23   0.04  -0.03     0.62   0.22   0.17     0.02   0.01   0.00
    10   1     0.19   0.11   0.00    -0.18   0.09  -0.18     0.00   0.00  -0.01
    11   8     0.08   0.02  -0.01     0.00   0.02   0.05     0.00   0.00   0.00
    12   1     0.31   0.36   0.77    -0.11  -0.14  -0.32     0.00   0.00  -0.01
    13   8    -0.09  -0.01   0.02     0.02   0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.28   0.15  -0.17
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.23  -0.08  -0.11
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.14  -0.07
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.04
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.07   0.05
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03  -0.03
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.12  -0.11
    22   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.05  -0.18   0.10
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.04   0.03
    24   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.24  -0.02   0.03
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.02  -0.01   0.00    -0.60   0.37   0.11
    28   1     0.00   0.00   0.00     0.00   0.01   0.00     0.11  -0.29  -0.11
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1375.4846              1377.4394              1419.0248
 Red. masses --      1.6415                 1.5451                 1.9270
 Frc consts  --      1.8298                 1.7273                 2.2862
 IR Inten    --    118.0241                61.1807               321.2795
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.05   0.01     0.00   0.00   0.00    -0.03   0.01   0.03
     2   6     0.13   0.03  -0.07     0.01   0.00   0.00     0.07   0.08  -0.05
     3   1    -0.01  -0.23  -0.02     0.00  -0.01   0.00     0.02  -0.04  -0.04
     4   1     0.04   0.07  -0.07     0.00   0.00   0.00     0.05   0.03  -0.08
     5   1     0.00  -0.18   0.12     0.00  -0.01   0.01    -0.04  -0.04   0.04
     6   6    -0.02  -0.10  -0.09     0.00   0.00   0.00     0.06   0.08   0.18
     7   7    -0.03   0.00   0.01     0.00   0.00   0.00     0.00  -0.07   0.01
     8   1    -0.58  -0.19   0.61    -0.04  -0.01   0.03    -0.64  -0.30  -0.23
     9   1     0.02  -0.04  -0.08     0.00   0.00   0.00     0.42   0.11   0.12
    10   1     0.12   0.07   0.00     0.00   0.00   0.00    -0.23   0.04  -0.20
    11   8     0.03   0.04   0.06     0.00   0.00   0.00    -0.05  -0.05  -0.10
    12   1    -0.04  -0.08  -0.20     0.00   0.00  -0.01     0.04   0.10   0.22
    13   8    -0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.02
    14   1    -0.04  -0.03   0.02     0.69   0.46  -0.36    -0.04   0.01   0.01
    15   8     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    16   1    -0.01   0.00  -0.01     0.10   0.00   0.19     0.00   0.00  -0.01
    17   6     0.01   0.00   0.00    -0.13  -0.05   0.07     0.01   0.01   0.00
    18   6     0.00   0.00  -0.01     0.05  -0.05   0.08     0.01  -0.01   0.00
    19   6     0.00   0.00   0.00     0.02  -0.01  -0.07     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.03   0.05  -0.03     0.00   0.01   0.00
    21   1    -0.01  -0.01  -0.01     0.14   0.13   0.09     0.00   0.00   0.00
    22   1     0.00   0.01   0.00     0.01  -0.09   0.06     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.02   0.01  -0.02     0.00   0.00   0.00
    24   1     0.01   0.01   0.00    -0.08  -0.09   0.00     0.00   0.01   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.04  -0.03   0.07     0.02  -0.01  -0.01
    28   1     0.01   0.00   0.00    -0.10  -0.01   0.00     0.00   0.02   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1441.5960              1479.7175              1484.3061
 Red. masses --      1.7248                 1.4977                 1.3544
 Frc consts  --      2.1119                 1.9321                 1.7581
 IR Inten    --    254.7522                87.6979                60.0280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.02   0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.06  -0.11     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.22  -0.01  -0.31     0.01   0.00  -0.01
     4   1     0.01   0.00  -0.01     0.18   0.01  -0.39     0.00   0.00  -0.01
     5   1     0.00   0.00   0.00     0.18   0.34  -0.02     0.01   0.01   0.00
     6   6     0.00   0.00   0.01     0.04   0.03   0.11     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.04   0.01     0.00   0.00   0.00
     8   1    -0.03  -0.01  -0.01     0.23   0.17   0.52     0.01   0.01   0.02
     9   1     0.03   0.01   0.01    -0.18  -0.07  -0.11    -0.02  -0.01  -0.01
    10   1    -0.01   0.00  -0.01     0.19   0.02   0.11     0.01   0.00   0.00
    11   8     0.00   0.00  -0.01    -0.02  -0.02  -0.05     0.00   0.00   0.00
    12   1     0.00   0.01   0.02     0.03   0.04   0.13     0.00   0.00   0.00
    13   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    14   1     0.60  -0.53   0.10    -0.01   0.02  -0.01     0.14  -0.35   0.13
    15   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    16   1    -0.04  -0.05   0.02    -0.01  -0.01   0.01     0.35   0.29  -0.14
    17   6    -0.11   0.00  -0.02     0.00   0.00   0.00    -0.01   0.06  -0.05
    18   6    -0.04   0.15  -0.09     0.00   0.00   0.00     0.01  -0.09   0.03
    19   6     0.03   0.00  -0.02     0.00   0.00   0.00    -0.10  -0.05   0.01
    20   8     0.04  -0.09   0.04     0.00   0.00   0.00    -0.02   0.04  -0.02
    21   1     0.01   0.05   0.01    -0.01   0.00  -0.01     0.48   0.00   0.23
    22   1    -0.01   0.14  -0.10     0.00   0.00   0.00     0.00  -0.09   0.04
    23   7     0.03   0.02   0.05     0.00   0.00   0.00     0.01   0.00   0.02
    24   1    -0.10  -0.01   0.01    -0.01  -0.01   0.01     0.39   0.24  -0.24
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.32   0.21   0.10     0.01   0.00   0.00    -0.10   0.08   0.02
    28   1     0.13  -0.26  -0.07    -0.01   0.01   0.00     0.06  -0.09  -0.02
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1496.9835              1506.0789              1549.5438
 Red. masses --      1.3562                 1.6873                 1.1271
 Frc consts  --      1.7906                 2.2550                 1.5944
 IR Inten    --     26.7108                96.3235                56.7816
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.09   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.04
     2   6     0.02   0.04   0.05     0.00   0.00   0.00    -0.01  -0.03  -0.07
     3   1     0.09   0.48  -0.27     0.00  -0.01   0.01     0.00   0.44  -0.09
     4   1     0.59   0.19  -0.04    -0.02   0.00   0.00     0.20   0.17   0.62
     5   1     0.25   0.33  -0.04    -0.01  -0.01   0.00     0.02  -0.49   0.18
     6   6    -0.03  -0.03  -0.08     0.00   0.00   0.00     0.02   0.02   0.04
     7   7     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
     8   1    -0.14  -0.10  -0.23    -0.01   0.00   0.00     0.07   0.06   0.19
     9   1     0.05   0.03   0.05     0.02   0.01   0.00    -0.04  -0.03  -0.04
    10   1    -0.10  -0.03  -0.04     0.00   0.00   0.00     0.09   0.03   0.03
    11   8     0.02   0.02   0.03     0.00   0.00   0.00    -0.01  -0.01  -0.02
    12   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.01   0.02   0.04
    13   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    14   1     0.00   0.01   0.00    -0.16   0.35  -0.13     0.00   0.00   0.00
    15   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    16   1     0.01   0.01   0.01     0.35   0.25   0.34     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.03  -0.08   0.05     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.03   0.15  -0.07     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.10   0.02  -0.03     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.03  -0.07   0.03     0.00   0.00   0.00
    21   1     0.01   0.00   0.00     0.25  -0.05   0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.05  -0.04     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    24   1     0.01   0.00   0.00     0.54  -0.31  -0.04     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.03  -0.06   0.02     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.09   0.05   0.01     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1551.8309              1555.5696              1558.8671
 Red. masses --      1.1594                 1.0761                 1.0538
 Frc consts  --      1.6450                 1.5342                 1.5088
 IR Inten    --     79.6248                25.6348                21.5037
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.02
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33  -0.28  -0.46
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32  -0.08   0.18
     5   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.59  -0.12   0.25
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.12
     9   1     0.01   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.03
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01  -0.03
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.05
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.08   0.20  -0.08    -0.04  -0.14   0.04     0.00   0.00   0.00
    15   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.29  -0.19  -0.23    -0.16  -0.22   0.58     0.00   0.00   0.00
    17   6     0.01  -0.07   0.04     0.01   0.02  -0.04     0.00   0.00   0.00
    18   6    -0.02   0.06  -0.03     0.01  -0.04   0.02     0.00   0.00   0.00
    19   6     0.01  -0.04   0.00     0.01  -0.02  -0.04     0.00   0.00   0.00
    20   8     0.01  -0.03   0.01    -0.01   0.01  -0.01     0.00   0.00   0.00
    21   1     0.23   0.32   0.39    -0.37   0.43   0.25     0.00   0.00   0.00
    22   1     0.00   0.04  -0.03    -0.01   0.03   0.00     0.00   0.00   0.00
    23   7     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    24   1    -0.05   0.60  -0.27     0.39  -0.03  -0.11     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04  -0.04   0.00    -0.03   0.03   0.00     0.00   0.00   0.00
    28   1    -0.06   0.05   0.01     0.05  -0.05  -0.02     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1710.5838              1711.8069              1814.7251
 Red. masses --      1.0912                 1.0907                 8.7508
 Frc consts  --      1.8813                 1.8830                16.9793
 IR Inten    --     68.7647               108.4802               905.8759
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.01  -0.01     0.01   0.00  -0.01    -0.01   0.00   0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
     5   1     0.00  -0.01   0.01     0.00  -0.01   0.00     0.00   0.01   0.00
     6   6     0.01   0.00   0.00     0.01   0.00   0.00     0.11   0.01  -0.03
     7   7    -0.02   0.00  -0.06    -0.01   0.00  -0.03     0.01   0.00   0.00
     8   1    -0.03  -0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.32   0.54     0.00   0.18   0.30    -0.04   0.00   0.03
    10   1     0.25  -0.37   0.42     0.14  -0.21   0.23     0.00  -0.02   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.03  -0.08
    13   8    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.06  -0.01   0.02
    14   1     0.02  -0.01   0.00    -0.03   0.01   0.00    -0.01  -0.02   0.02
    15   8     0.01   0.00  -0.01    -0.01   0.00   0.01    -0.34   0.05   0.19
    16   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.02  -0.02   0.01
    17   6    -0.01   0.00   0.00     0.02   0.01  -0.01    -0.05  -0.03   0.05
    18   6    -0.01   0.00   0.01     0.02  -0.01  -0.01     0.59  -0.10  -0.32
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.03
    21   1     0.01   0.00   0.00    -0.01  -0.01   0.00     0.01   0.01   0.03
    22   1     0.00  -0.01   0.01     0.00   0.01   0.00    -0.13   0.43  -0.23
    23   7     0.01  -0.03   0.01    -0.01   0.06  -0.01     0.01  -0.01  -0.01
    24   1     0.01  -0.01   0.00    -0.02   0.01   0.00     0.03   0.01  -0.01
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.08   0.22  -0.25     0.15  -0.41   0.45    -0.05   0.12  -0.12
    28   1     0.08   0.30   0.12    -0.14  -0.55  -0.22    -0.03   0.21   0.08
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1849.7011              3147.5886              3147.9098
 Red. masses --      9.3948                 1.0368                 1.0368
 Frc consts  --     18.9383                 6.0521                 6.0535
 IR Inten    --    451.3177                14.0003                10.0660
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04  -0.03   0.01     0.00   0.00   0.00
     2   6    -0.05   0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.01  -0.01   0.03     0.51   0.03   0.36     0.03   0.00   0.02
     4   1     0.02   0.01  -0.02    -0.23   0.55  -0.08    -0.01   0.03   0.00
     5   1    -0.01   0.04   0.00     0.13  -0.18  -0.43     0.01  -0.01  -0.03
     6   6     0.67   0.08  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.00   0.00     0.02  -0.04   0.01     0.00   0.00   0.00
     9   1     0.01  -0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.14   0.06  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.15  -0.20  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.40  -0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.05
    15   8     0.06  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.02  -0.03  -0.01    -0.34   0.51   0.09
    17   6     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.10   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.01   0.01
    20   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.01   0.02  -0.02    -0.10  -0.32   0.35
    22   1     0.02  -0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.02   0.03    -0.13  -0.25  -0.55
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.02  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3168.6921              3168.9544              3223.0289
 Red. masses --      1.0848                 1.0847                 1.1030
 Frc consts  --      6.4175                 6.4179                 6.7510
 IR Inten    --      5.3182                 3.6943                21.6896
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01   0.00    -0.06   0.02  -0.07
     2   6     0.00   0.00   0.00     0.04  -0.07   0.01     0.00   0.01   0.00
     3   1     0.00   0.00   0.00     0.08   0.01   0.06     0.62   0.05   0.44
     4   1     0.00   0.00   0.00     0.03  -0.06   0.01     0.17  -0.43   0.05
     5   1     0.00   0.00   0.00     0.01  -0.02  -0.05    -0.13   0.16   0.37
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.02   0.00    -0.43   0.87  -0.17     0.04  -0.08   0.02
     9   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.18   0.44   0.87     0.00  -0.01  -0.02     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.05  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.01  -0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3224.7747              3237.2607              3239.4619
 Red. masses --      1.1037                 1.1047                 1.1047
 Frc consts  --      6.7626                 6.8210                 6.8302
 IR Inten    --     19.1203                 9.4922                 7.5114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04  -0.07  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.24   0.58  -0.09     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.21   0.27   0.68     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.04   0.08  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.04   0.08     0.00   0.00   0.00    -0.02  -0.04  -0.07
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.43   0.63   0.10     0.00   0.00   0.00    -0.03   0.04   0.02
    17   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.02  -0.09  -0.03     0.00   0.00   0.00     0.00  -0.03   0.09
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.08   0.20  -0.25     0.00   0.00   0.00     0.19   0.53  -0.58
    22   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.12   0.20   0.47     0.00   0.00   0.00    -0.13  -0.24  -0.51
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3607.1176              3612.4919              3687.5152
 Red. masses --      1.0540                 1.0546                 1.0919
 Frc consts  --      8.0801                 8.1086                 8.7476
 IR Inten    --     45.8252                47.6493                71.3680
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01  -0.02   0.05     0.00   0.00   0.00     0.03  -0.07  -0.02
     8   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     9   1    -0.21   0.71  -0.38     0.01  -0.03   0.02    -0.13   0.45  -0.26
    10   1     0.15  -0.37  -0.37    -0.01   0.02   0.01    -0.24   0.55   0.59
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00    -0.02  -0.06   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.02   0.02   0.02     0.37   0.59   0.46     0.00   0.01   0.01
    28   1     0.00   0.01  -0.02    -0.09   0.18  -0.50     0.00  -0.01   0.01
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3687.9479              3936.4273              3950.6620
 Red. masses --      1.0915                 1.0671                 1.0668
 Frc consts  --      8.7468                 9.7426                 9.8101
 IR Inten    --     88.4663               251.8674               217.2544
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.01   0.02
    12   1     0.00   0.00   0.00     0.01   0.00   0.00     0.94   0.10  -0.32
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.05   0.01   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.86  -0.09  -0.50    -0.01   0.00   0.00
    23   7     0.03   0.00   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.25  -0.39  -0.28     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.11   0.31  -0.77     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  7 and mass  14.00307
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number 29 and mass  62.92960
 Atom    26 has atomic number 17 and mass  34.96885
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2484.413815157.343996246.46095
           X            0.99937   0.02521  -0.02517
           Y           -0.02570   0.99949  -0.01921
           Z            0.02467   0.01985   0.99950
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03486     0.01679     0.01387
 Rotational constants (GHZ):           0.72643     0.34994     0.28892
 Zero-point vibrational energy     611944.6 (Joules/Mol)
                                  146.25827 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     50.56    64.04    79.77    86.61   140.87
          (Kelvin)            152.97   173.63   196.21   228.25   263.65
                              301.55   304.63   341.76   346.31   430.09
                              432.82   446.49   458.03   528.44   553.75
                              739.49   748.35   777.81   787.44   811.83
                              814.51   902.44   914.39   970.34  1017.14
                             1130.66  1136.94  1236.29  1242.59  1413.69
                             1416.10  1541.97  1547.90  1602.72  1603.12
                             1708.50  1710.81  1770.95  1788.99  1794.50
                             1813.82  1870.06  1886.12  1979.01  1981.83
                             2041.66  2074.13  2128.98  2135.58  2153.82
                             2166.91  2229.45  2232.74  2238.11  2242.86
                             2461.15  2462.91  2610.98  2661.30  4528.67
                             4529.13  4559.04  4559.41  4637.21  4639.73
                             4657.69  4660.86  5189.83  5197.56  5305.51
                             5306.13  5663.63  5684.11
 
 Zero-point correction=                           0.233077 (Hartree/Particle)
 Thermal correction to Energy=                    0.250051
 Thermal correction to Enthalpy=                  0.250995
 Thermal correction to Gibbs Free Energy=         0.186412
 Sum of electronic and zero-point Energies=          -2747.356801
 Sum of electronic and thermal Energies=             -2747.339827
 Sum of electronic and thermal Enthalpies=           -2747.338883
 Sum of electronic and thermal Free Energies=        -2747.403466
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.910             59.737            135.927
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.748
 Vibrational            155.132             53.776             59.057
 Vibration     1          0.594              1.982              5.516
 Vibration     2          0.595              1.980              5.047
 Vibration     3          0.596              1.975              4.613
 Vibration     4          0.597              1.973              4.451
 Vibration     5          0.603              1.951              3.496
 Vibration     6          0.605              1.944              3.335
 Vibration     7          0.609              1.932              3.089
 Vibration     8          0.614              1.917              2.854
 Vibration     9          0.621              1.893              2.566
 Vibration    10          0.631              1.863              2.295
 Vibration    11          0.642              1.826              2.047
 Vibration    12          0.643              1.823              2.029
 Vibration    13          0.656              1.783              1.821
 Vibration    14          0.658              1.778              1.798
 Vibration    15          0.692              1.676              1.423
 Vibration    16          0.693              1.672              1.412
 Vibration    17          0.699              1.654              1.361
 Vibration    18          0.705              1.639              1.319
 Vibration    19          0.740              1.540              1.091
 Vibration    20          0.754              1.502              1.020
 Vibration    21          0.869              1.219              0.624
 Vibration    22          0.875              1.205              0.610
 Vibration    23          0.896              1.160              0.564
 Vibration    24          0.903              1.146              0.550
 Vibration    25          0.920              1.109              0.515
 Vibration    26          0.922              1.105              0.512
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.180521D-85        -85.743472       -197.431641
 Total V=0       0.291378D+22         21.464457         49.423738
 Vib (Bot)       0.156389-100       -100.805795       -232.113921
 Vib (Bot)    1  0.588954D+01          0.770082          1.773179
 Vib (Bot)    2  0.464644D+01          0.667120          1.536101
 Vib (Bot)    3  0.372631D+01          0.571279          1.315418
 Vib (Bot)    4  0.343019D+01          0.535318          1.232616
 Vib (Bot)    5  0.209696D+01          0.321590          0.740488
 Vib (Bot)    6  0.192790D+01          0.285085          0.656433
 Vib (Bot)    7  0.169315D+01          0.228696          0.526592
 Vib (Bot)    8  0.149246D+01          0.173903          0.400426
 Vib (Bot)    9  0.127490D+01          0.105476          0.242868
 Vib (Bot)   10  0.109485D+01          0.039355          0.090619
 Vib (Bot)   11  0.947823D+00         -0.023273         -0.053588
 Vib (Bot)   12  0.937428D+00         -0.028062         -0.064615
 Vib (Bot)   13  0.826412D+00         -0.082803         -0.190661
 Vib (Bot)   14  0.814375D+00         -0.089175         -0.205334
 Vib (Bot)   15  0.636572D+00         -0.196153         -0.451658
 Vib (Bot)   16  0.631883D+00         -0.199363         -0.459051
 Vib (Bot)   17  0.609226D+00         -0.215222         -0.495566
 Vib (Bot)   18  0.591072D+00         -0.228360         -0.525818
 Vib (Bot)   19  0.496603D+00         -0.303990         -0.699964
 Vib (Bot)   20  0.468169D+00         -0.329597         -0.758926
 Vib (Bot)   21  0.315785D+00         -0.500609         -1.152694
 Vib (Bot)   22  0.310296D+00         -0.508225         -1.170230
 Vib (Bot)   23  0.292899D+00         -0.533281         -1.227926
 Vib (Bot)   24  0.287480D+00         -0.541392         -1.246601
 Vib (Bot)   25  0.274306D+00         -0.561764         -1.293510
 Vib (Bot)   26  0.272908D+00         -0.563984         -1.298622
 Vib (V=0)       0.252426D+07          6.402134         14.741459
 Vib (V=0)    1  0.641073D+01          0.806908          1.857973
 Vib (V=0)    2  0.517326D+01          0.713765          1.643504
 Vib (V=0)    3  0.425970D+01          0.629379          1.449199
 Vib (V=0)    4  0.396644D+01          0.598401          1.377869
 Vib (V=0)    5  0.265575D+01          0.424186          0.976725
 Vib (V=0)    6  0.249169D+01          0.396493          0.912960
 Vib (V=0)    7  0.226544D+01          0.355152          0.817767
 Vib (V=0)    8  0.207399D+01          0.316806          0.729473
 Vib (V=0)    9  0.186944D+01          0.271712          0.625640
 Vib (V=0)   10  0.170362D+01          0.231373          0.532755
 Vib (V=0)   11  0.157162D+01          0.196347          0.452106
 Vib (V=0)   12  0.156244D+01          0.193802          0.446246
 Vib (V=0)   13  0.146590D+01          0.166104          0.382468
 Vib (V=0)   14  0.145562D+01          0.163048          0.375431
 Vib (V=0)   15  0.130946D+01          0.117092          0.269614
 Vib (V=0)   16  0.130578D+01          0.115869          0.266798
 Vib (V=0)   17  0.128813D+01          0.109961          0.253195
 Vib (V=0)   18  0.127419D+01          0.105233          0.242309
 Vib (V=0)   19  0.120471D+01          0.080882          0.186238
 Vib (V=0)   20  0.118497D+01          0.073707          0.169716
 Vib (V=0)   21  0.109137D+01          0.037973          0.087435
 Vib (V=0)   22  0.108846D+01          0.036812          0.084762
 Vib (V=0)   23  0.107947D+01          0.033212          0.076474
 Vib (V=0)   24  0.107675D+01          0.032116          0.073951
 Vib (V=0)   25  0.107030D+01          0.029506          0.067940
 Vib (V=0)   26  0.106963D+01          0.029234          0.067313
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.320249D+07          6.505488         14.979441
 
                                                 Ala_RS_Trans_Neu_CuCl_2 from scr
 atch
                                                             IR Spectrum
 
     33      33 33      33333333                                    1111111111111111111111111111                                     
     99      66 66      22221111                                    88775555544444333322221111009988777666555555333332222211111      
     53      88 10      33226644                                    5111555509884177106443881177886598073266442186110943118532096543 
     16      88 27      97539988                                    0521962067402975101731974462434906746764710457801918203961680555 
 
     XX      XX XX      XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX      XX                                                     XXXX  X X  XXX X XXXXXXXX         X   XXX       X                
     XX                                                             XX          XX X   X  XXX              X                         
     XX                                                             XX          XX     X    X                                        
     XX                                                             XX          XX                                                   
      X                                                             XX          XX                                                   
                                                                    XX           X                                                   
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002193    0.000003244    0.000000613
      2        6          -0.000000613    0.000003535   -0.000000403
      3        1          -0.000004633    0.000010667   -0.000000278
      4        1          -0.000004713    0.000004075    0.000002293
      5        1          -0.000001982    0.000003567    0.000000924
      6        6          -0.000001836    0.000006371   -0.000000458
      7        7          -0.000000497    0.000000498   -0.000000452
      8        1           0.000001000    0.000003539   -0.000001890
      9        1          -0.000000774   -0.000001507    0.000002096
     10        1           0.000001192    0.000000149   -0.000002536
     11        8          -0.000002610    0.000007646    0.000000468
     12        1          -0.000003047    0.000006308    0.000001987
     13        8          -0.000000787    0.000002758   -0.000000868
     14        1           0.000000864    0.000000046   -0.000001449
     15        8           0.000000169   -0.000003227    0.000003228
     16        1           0.000000932   -0.000006525    0.000000896
     17        6           0.000000656   -0.000003432    0.000001126
     18        6          -0.000001017   -0.000004198    0.000004156
     19        6           0.000001903   -0.000005264    0.000000804
     20        8          -0.000001350   -0.000004770    0.000003961
     21        1           0.000003433   -0.000004987   -0.000001595
     22        1          -0.000002006   -0.000006116    0.000004339
     23        7          -0.000000288   -0.000002397   -0.000003959
     24        1           0.000003484   -0.000007532   -0.000000026
     25       29           0.000001702   -0.000000255    0.000000057
     26       17           0.000006804    0.000001836   -0.000007124
     27        1           0.000003320   -0.000003465   -0.000003768
     28        1           0.000002887   -0.000000564   -0.000002143
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010667 RMS     0.000003387
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sun Aug  1 07:42:11 2021, MaxMem=  4294967296 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0273\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\01-Aug-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Trans_Neu
 _CuCl_2 from scratch\\1,2\C,-3.5805340704,-1.4206101149,-0.3344232798\
 C,-2.7740188115,-0.1402214616,-0.1525725333\H,-4.4325217327,-1.4660049
 433,0.337286102\H,-2.9653176454,-2.3019751225,-0.1790748443\H,-3.97730
 53129,-1.4481951449,-1.3433181359\C,-2.1123782907,-0.0026366815,1.2105
 624724\N,-1.7341524261,0.0207809935,-1.1794404702\H,-3.4359454848,0.72
 03088733,-0.2315895807\H,-1.3042044767,-0.87350399,-1.3801501349\H,-2.
 1634154507,0.3300491998,-2.0395305094\O,-2.7823826591,-0.3766366928,2.
 2755766136\H,-3.6416615816,-0.7522691537,2.0759933794\O,-1.0096230553,
 0.4787182674,1.3442408648\H,2.4107586542,1.1589719472,1.4075635844\O,1
 .1282628862,-0.2076964396,-0.8425758936\H,4.6695650868,1.2858758288,0.
 4141258072\C,2.4944010978,1.3555817714,0.340033816\C,2.2097743199,0.02
 47957676,-0.3307448803\C,3.8757375498,1.9217863669,0.0350591213\O,3.11
 68236003,-0.910027855,-0.3299413551\H,3.9785241439,2.8817933587,0.5284
 471619\H,3.9402123599,-0.651532308,0.0900174134\N,1.4035750225,2.26884
 54515,-0.0314160813\H,4.0184040066,2.0594958574,-1.0325572982\Cu,-0.26
 7396733,1.29465211,-0.6251314135\Cl,-1.4672208732,3.1863393904,-1.0557
 694023\H,1.6858038762,2.8576276143,-0.8044609366\H,1.1963659999,2.8972
 471096,0.7314104129\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.58987
 87\S2=0.753019\S2-1=0.\S2A=0.750007\RMSD=6.978e-09\RMSF=3.387e-06\Zero
 Point=0.2330774\Thermal=0.2500513\Dipole=1.9704407,-2.32367,0.3314501\
 DipoleDeriv=0.0096108,-0.0775456,0.0242107,-0.0335439,0.0720796,0.0335
 549,0.0129331,0.0209082,-0.0414772,0.2885335,0.1399886,-0.298981,0.037
 8002,0.2398573,0.0440708,-0.3651578,-0.135869,0.2962543,-0.0268676,-0.
 0349922,0.121797,-0.0208794,0.0340431,-0.026338,0.1494927,0.0008061,-0
 .0251416,-0.0208603,0.1059764,-0.0215731,0.0280225,-0.0481083,0.004302
 8,-0.0280561,0.0223278,0.1002676,0.088328,-0.0153729,-0.0486191,-0.025
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 8438238,-0.4053047,0.7235492,0.8139808,-0.2988982,-0.3361887,-0.270180
 8,1.6996481,-0.8045059,-0.3776538,0.0950423,-0.3302584,-0.6409775,-0.0
 234941,0.0925892,-0.0017094,-0.5900317,0.0751746,0.0146608,0.0399387,0
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 7,-0.0237917,0.022615,0.0466963,0.1808581,0.015387,0.039182,0.0428152,
 0.2319298,0.2010892,0.0471931,-0.0184509,0.0303438,0.3222,-0.0462515,0
 .0253467,0.0104695,0.2401454,-1.0342706,-0.3266899,0.4525245,-0.308431
 5,-0.6422201,0.2302102,0.7596458,0.4066329,-1.2402815,0.4403432,0.0274
 969,-0.0758644,0.0205018,0.4433754,-0.0049076,-0.0784487,-0.0037408,0.
 4542641,-1.7032594,-0.6229235,0.1640237,-0.5278375,-0.8206405,0.183564
 6,-0.0368236,0.0563745,-0.9706621,0.0464811,0.0197077,0.0422783,-0.000
 3446,0.0202198,0.0108916,0.0082364,0.0619993,0.0443526,-2.0603381,0.19
 46164,-0.3581704,0.0009255,-0.8795156,-0.1680331,-0.5616261,-0.0742594
 ,-0.6892098,-0.0547239,0.0719937,-0.0282358,0.1135771,-0.0265314,0.075
 6326,-0.0221267,0.0729648,0.081776,0.4320796,-0.1611961,-0.0277531,-0.
 3503021,0.2856981,-0.1467184,-0.0163776,-0.173209,0.0925656,2.5363708,
 -0.538808,0.5251633,-0.3946822,1.4999189,0.2179738,0.7145872,0.2190034
 ,0.7850089,-0.0148114,0.0625546,0.0011825,0.0351655,-0.0221714,-0.0147
 052,-0.0474604,-0.0384427,0.0766684,-1.4307251,0.5245589,-0.1257362,0.
 8448119,-1.0523417,0.1002431,-0.0661551,-0.0044895,-0.459019,0.0689734
 ,0.0008265,0.0220061,-0.0486329,-0.0479275,-0.0754069,0.0211356,-0.075
 1761,0.0677027,0.5150046,-0.0662741,0.0029781,-0.0594167,0.4572628,-0.
 0522402,0.0132174,-0.0527544,0.4030483,-1.055962,0.0058424,-0.1415189,
 -0.0021596,-0.5800027,-0.034136,-0.2113907,-0.025699,-0.3969195,0.0448
 459,-0.0192095,-0.0339829,-0.030722,0.0954601,0.0078624,0.0370626,0.03
 80801,-0.0948581,2.2741569,-0.0306942,0.1165042,-0.0922185,1.8760628,-
 0.1821939,0.0129062,-0.2034117,1.2057791,-0.8709709,0.2551535,-0.06220
 19,0.2220394,-1.1209949,0.1325845,-0.0284025,0.1139529,-0.7274338,0.27
 25088,-0.0051353,0.0676415,0.0452408,0.2344928,0.006892,0.0211845,-0.0
 029119,0.2491171,0.3026634,-0.0141064,-0.0515136,0.0464189,0.2250811,0
 .0215014,-0.0125604,0.0214386,0.2473067\Polar=177.6246567,4.4073619,15
 3.662351,6.3168922,-2.6979483,135.9275051\PG=C01 [X(C6H14Cl1Cu1N2O4)]\
 NImag=0\\0.59310109,-0.05315031,0.54033311,-0.01081332,-0.01574801,0.6
 2070791,-0.10883896,-0.04990895,-0.01041050,0.56119629,-0.04526510,-0.
 17589819,-0.02061813,-0.04452483,0.58660422,-0.00408457,-0.00941464,-0
 .09037158,-0.00420439,-0.00026326,0.52044393,-0.22488608,-0.00822185,0
 .13895180,-0.01185999,0.00250880,0.00946119,0.23932679,-0.00639988,-0.
 05363493,0.00298189,-0.01992922,0.00190134,0.02023271,0.01079411,0.053
 83257,0.13886962,0.00517115,-0.16016099,-0.00613961,-0.00006523,0.0029
 7679,-0.15071946,-0.00332189,0.17331545,-0.14918833,0.13274945,-0.0237
 9885,0.01191567,-0.01880569,0.00345255,-0.01344220,0.02043559,-0.00563
 648,0.15618125,0.13056359,-0.23535326,0.03365691,0.01655088,-0.0245966
 9,0.00241110,-0.00175768,0.00282989,-0.00101726,-0.14067749,0.25798886
 ,-0.02480229,0.03435770,-0.05946278,0.00388109,-0.00579231,-0.00042475
 ,0.01151032,-0.01872651,0.00381248,0.02702669,-0.03501653,0.05674103,-
 0.08722345,-0.00020290,-0.09734724,-0.00897890,-0.00291412,-0.01829648
 ,0.01098743,0.00105026,0.02619016,-0.00667825,-0.00159681,-0.01787341,
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 ERWIN WITH HIS PSI CAN DO
 CALCULATIONS QUITE A FEW.
 BUT ONE THING HAS NOT BEEN SEEN
 JUST WHAT DOES PSI REALLY MEAN.
 -- WALTER HUCKEL, TRANS. BY FELIX BLOCH
 Job cpu time:       9 days 22 hours 39 minutes 38.3 seconds.
 File lengths (MBytes):  RWF=   1282 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Sun Aug  1 07:42:12 2021.
